Energy Landscapes: From Clusters to Biomolecules / David J. Wales ; Jonathan P. K. Doye ; Mark A. Miller ; Paul N. Mortenson ; Tiffany R. Walsh |
Solid-Fluid Equilibrium: Insights from Simple Molecular Models / P. A. Monson ; D. A. Kofke |
Irreversible Motion on Macroscopic and Molecular Timescales and Chemical Dynamics in Liquids / S. A. Adelman ; R. Ravi |
Chemical Reactions and Reaction Efficiency in Compartmentalized Systems / John J. Kozak |
Author Index |
Subject Index |
Partial table of contents / Evelyn M. Goldfield ; Radu Balescu ; I. McNab ; P. Attard ; R. Gordon ; K. Schweizer ; W. Domcke ; R. Lovett ; C. Dellago,et al. ; M. W. Evans ; C. Dellago, et al. ; Alastair D. Bruce ; S. H. Lin, et al. ; J. Paldus ; G. Zundel ; Clifford E. Dykstra ; S. Kais ; A. Stuchebrukhov ; M. Muthukumar ; D. Hanson ; R. Stratt ; B. Bagchi ; J. Cina, et al. |
The Spectroscopy of H3?+ / D. Micha ; M. Allen, et al.? ; S. H. Lin, et al ; Myung S. Jhon ; Stuart C. Althorpe ; Stephen K. Gray ; K. Muller-Dethlefs, et al. ; M. Goh ; T. Lodge, et al. ; R. Metz, et al. ; H. Jagannath |
Electrolytes and the Electric Double Layer |
Transition Path Sampling / G. Hall? ; J. Curro ; G. Stock ; M. Baus |
Ultrafast Dynamics and Spectroscopy of Bacterial Photosynthetic Reaction Centers / S. Jeffers ; Nigel B. Wilding |
Hydrogen Bonds with Large Proton Polarizability and Proton Transfer Processes in Electrochemistry and Biology / X. Li |
Intermolecular Interaction: From Properties to Potentials and Back |
Toward Ab Initio Theory of Long-Distance Electron Tunneling in Proteins: Tunneling Currents Approach / P. Serra |
Nucleation in Polymer Crystallization |
Chemistry Induced by Core Electron Excitation |
Internal Excitations in Liquids |
Time-Resolved Optical Tests for Electronic Geometric Phase Development / A. Chandra |
Hard Convex Body Fluids / E. Vilallonga |
Physicochemical Properties of Nanostructured Perfluoropolyether Films |
Ilya Prigogine: His Life, His Work |
Polyelectrolyte Dynamics / Juan Carlos Juanes-Marcos |
ZEKE Spectroscopy: High-Resolution Spectroscopy with Photoelectrons |
Atomic Force Microscopy of Polymer Films / U. Mohanty |
Dynamics of Entangled Polymer Liquids: Do Linear Chains Reptate? / M. Koper ; T. Komatsuzaki ; Arun Yethiraj ; D. Kohen ; Benoit Champagne ; V. Makarov ; David C. Morse ; D. Andrews ; J. Doll, et al |
Transition State Spectroscopy of Bimolecular Reactions Using Negative Ion Photodetachment / D. Lee |
Quantum Dynamics of Chemical Reactions / H. Caulfield ; J. Krzystek ; Udayan Mohanty ; Pierre Gaspard ; Jonathan S. Ellis |
Applications of Doppler Spectroscopy to Photofragmentation / P. Gaspard, et al. ; J. Douglas |
Integral Equation Theories of the Structure, Thermodynamics, and Phase Transitions of Polymer Fluids |
Theory of Ultrafast Nonadiabatic Excited-State Processes and their Spectroscopic Detection in Real Time |
The Thermodynamic Forces in an Interface |
The Present Status of The Quantum Theory of Light |
Computational Strategies For Mapping Equilibrium Phase Diagrams |
A Critical Assessment of the Coupled Cluster Method in Quantum Chemistry |
Finite-Size Scaling For Atomic and Molecular Systems |
Collective Orientational Relaxation in Dense Dipolar Liquids / S. Lin, et al. |
The Collisional Time-Correlation Function Approach to Molecular Energy Transfer / F. Huisken |
Supercooled Liquids / Eckart Wrede ; Mark S. Child |
Oscillations and Complex Dynamical Bifurcations in Electrochemical Systems |
Polymer Melts at Solid Surfaces / M. Lester? ; S. Urban ; L. Ungar ; I. Weissbuch, et al. ; R.S. Berry ; Antonio F. Ra?ada ; Vladimir I. Gaiduk |
Theory of Constrained Brownian Motion / R. McDiarmid ; D. Tannor ; David Bishop ; J. Stanton ; I. Khmelinskii |
Equilibrium and Dynamical Fourier Path Integral Methods / K. Hopkins |
Holography and Double Phase Conjugation / M. Eiswirth, et al. ; A. Albrecht |
Fragility Metrics in Glass-Forming Liquids / S. Adelman, et al. ; J. von Schutz? |
New Ways of Understanding Semiclassical Quantization / Michael Thompson |
Ultrafast Processes and Transition-State Spectroscopy / M. Laradji, et al. ; E. Garboczi ; R. Hilfer ; Aleksij Aksimentiev, et al. ; Petra E. Jonsson ; B. Kim |
Infrared Vibrational Predissociation Spectroscopy of Small Size-Selected Clusters |
Time Asymmetry in Nonequilibrium Statistical Mechanics / M. Evans ; Aleksij Aksimentiev, et al ; A. I. Burshtein |
The Influence of The Geometric Phase on Reaction Dynamics |
Indexes |
Vibrational Predissociation Dynamics of Van Der Waals Complexes: Product Rotational State Distributions |
Molecular Self-Assembly into Crystals at Air-Liquid Interfaces / A. Wurflinger ; J. Cina |
Chemical Reaction Dynamics: Many-Body Chaos and Regularity |
On the Electronic Spectra of Small Linear Polyenes / Jose L. Trueba ; Boris M. Tseitlin |
Phase Space Approach to Dissipative Molecular Dynamics |
Calculations of Nonlinear Optical Properties for the Solid State |
Magnetic Field Influence on Dynamics of Singlet-Triplet Conversion / J. Gauss |
Synergistic Effects in Two-Photon Absorption: The Quantum Electrodynamics of Biomolecular Mean-Frequency Absorption |
Mechanistic Classification of Chemical Oscillators and the Role of Species / Y. Luo |
On Global Energy Conservation in Nonlinear Light-Matter Interaction: The Nonlinear Spectroscopies, Active and Passive |
Molecular Theory of Liquid-Phase Vibrational Energy Relaxation / R. Brown |
Triplet Excitons in Weak Organic Charge-Transfer Crystals |
Hydrodynamics and Slip at the Liquid-Solid Interface / Ilya Prigogine ; Gabriel G. Balint-Kurti |
Quantum Monodromy and Molecular Spectroscopy |
Ternary Systems Containing Surfactants |
Intrinsic Viscosity and the Polarizability of Particles Having a Wide Range of Shapes |
Transport and Relaxation Phenomena in Porous Media |
Morphology of Surfaces in Mesoscopic Polymers, Surfactants, Electrons, or Reaction-Diffusion System: Methods, Simulations, and Measurements / C. Winstead ; Chaos ; M. Toda |
Superparamagnetism and Spin Glass Dynamics of Interacting Magnetic Nanoparticle Systems / A. Bawagan ; R. Lionberger ; Ron Elber, et al. ; W. Wernsdorfer |
Some Properties of Longitudinal Fields and Photons / D. Bauschlicher, et al. ; G. Mazenko ; C. Chatzidimitriou-Dreismann ; A. Polimeno |
Non-Markovian Theories of Transfer Reactions in Luminescence and Chemiluminescence and Photo- and Electrochemistry / M. Kimura, et al. |
Dielectric Properties of Liquid Crystals Under High Pressure / Hiro-o-Hamaguchi ; Vassiliy Lubchenko ; P. Hanggi ; E. Wajnryb, et al. ; P. Luisi |
Short-Time Fluorescence Stokes Shift Dynamics |
Topological Electromagnetism with Hidden Nonlinearity |
Molecular Models for Calculation of Dielectric/Far-Infrared Spectra of Liquid Water |
A Discussion of some Problems Associated with the Quantum Mechanical Treatment of Open-Shell Molecules / Oliver Henri-Rousseau, et al. |
Some Applications of Fractional Calculus to Polymer Science / I. Epstein ; P. Kottis ; J. Williams ; Oliver Henri-Rousseau, et al ; Yuriy L. Raikher ; Tomio Petrosky ; Shiyang Zou ; Ryosuke Ozawa ; V. McKoy? ; S. Havriliak ; G. Ashkenazi, et al. |
Dynamics of Chemical Reactions and Chaos / Nils Abramson |
Bridging the Gap Between Long Time Trajectories and Reaction Pathways / E. Davidson ; W. Russel |
Classical and Quantum Magnetization Reversal Studies in Nanometer-Sized Particles and Clusters / S. Guerin |
Accurate Quantum Chemical Calculations |
Fluctuating Nonlinear Hydrodynamics, Dense Fluids, and the Glass Transition |
Complex Scaling and Dynamical Processes in Amorphous Condensed Matter |
Electron Degradation in Molecular Substances / J. Freed |
The Phenomenological and Statistical Thermodynamics of Nonuniform Systems / Peter G. Wolynes ; P. Jung |
Self-Reproduction of Micelles and Vesicles: Models for the Mechanisms of Life from the Perspective of Compartimented Chemistry |
Dynamics of Chemical Reactions / E. Wajnryb |
Infrared Lineshapes of Weak Hydrogen Bonds: Recent Quantum Developments / Y. Jung, et al. |
Wavepacket Theory of Photodissociation and Reactive Scattering / William T. Coffey, et al. ; S. Okazaki |
Feedback Analysis of Mechanisms for Chemical Oscillators / A. DePristo ; L. Blum |
The Dynamics of Triplet Excitons in Mixed Molecular Crystals / H. Matzing |
Aspects of the Optical Kerr Effect and Cotton-Mouton Effect of Solutions |
Structure of Ionic Liquids and Ionic Liquid Compounds: Are Ionic Liquids Genuine Liquids in the Conventional Sense? / T. Pacher, et al. ; Victor I. Stepanov ; Gonzolo Ordonez ; Alex Brown |
Electron Scattering by Small Molecules / J. Dejardin |
Quantum Description of the Impulsive Photodissociation Dynamics of 1- 3 in Solution |
Ellipsoids in Holography and Relativity / Y. Jung,et al. |
Understanding Electron Correlation: Recent Progress in Molecular Synchrotron Photoelectron Spectroscopy / S. F. C. O'Rourke, et al. |
Microscopic Theories of the Rheology of Stable Colloidal Dispersions |
A Many-Body Stochastic Approach to Rotational Motions in Liquids / H. Jauslin ; Ajit J. Thakkar |
Colored Noise in Dynamical Systems / V. Zubkus, et al. ; G. Stedman ; S. F. C. O'Rourke, et al ; Vincenzo Schettino |
A Stochastic Theory of Single Molecule Spectroscopy / M. Seulveda ; M. Mareschal ; J. Dahler ; D. F. Roscoe |
Itinerant Oscillator Models of Fluids / G. Fletcher, et al. ; J. Ogilvie, et al. |
Dynamical Approach to Vibrational Relaxation |
Structure of the Electric Double Layer / A. Kara |
Chemical Kinetics of Flue Gas Cleaning by Irradiation with Electrons |
Adiabatic and Quasidiabatic States in a Gauge Theoretical Framework / J. Burdett |
Nonlinear Dynamic Susceptibilities and Field-Induced Birefringence in Magnetic Particle Assemblies |
Optimal Control Theory for Manipulating Molecular Processes |
The Microscopic Quantum Theory of Low Temperature Amorphous Solids |
Electric Polarization of Polar Time-Dependent-Rigid Materials / J. Stemwedel, et al. ; G. Debiais |
Two-Center Effects in Ionization by Ion-Impact in Heavy-particle Collisions / A.R. Altenberger |
Control of Quantum Dynamics By Laser Pulses: Adiabatic Floquet Theory / Martin H. Muser, et al. |
The Momentum Density Perspective of the Electronic Structure of Atoms and Molecules |
Theoretic Physicochemical Problems of Clathrate Compounds / J. Skolnick ; H. Kono, et al. |
Selection Rules for Coherent and Incoherent Nonlinear Optical Processes |
Quantum and Classical Dynamics of Nonintegrable Systems / M. Basilevsky |
Microscopic Simulations of Complex Flows / Hiroki Nakamura ; Roberto Bini ; G. Ali Mansoori ; F. Grossman? ; J. Dormann, et al. |
The Newtonian Viscosity of a Moderately Dense Suspension |
Astrophysics in the Dark: Mach's Principle Lights the Way |
Developments in Parallel Electronic Structure Theory / Askold N. Malakhov |
The Rational g Factor of Diatomic Molecules in State 1 Sigma; + or 0 + |
Molecule-Surface Scattering and Reaction Dynamics / J. Pesonen |
Some Structural-Electronic Aspects of High Temperature Superconductors |
Formulation of Oscillatory Reaction Mechanisms by Deduction from Experiments / A. Parkins ; Yves Pomeau |
Nonlinear Dielectric and Kerr Effect Relaxation in Alternating Fields |
Statistical Mechanics of Static and Low-Velocity Kinetic Friction / F. Baras ; D. Weaire, et al. ; Hector A. Munera ; J.S. Dahler ; W. Lauterborn, et al. |
A Theoretical Study of Origins of Resonance Raman and Resonance Fluorescence Using a Split-Up of the Emission Correlation Function / H. Abru?a ; A. Kolinski |
Nonadiabatic Chemical Dynamics: Comprehension And Control of Dynamics, And Manifestation of Molecular Functions / W. Coffey, et al. ; V. Ryaboy |
Time-Dependent Semiclassical Mechanics / Matteo Ceppatelli ; J. Anderson |
Magnetic Relaxation in Fine- Particle Systems |
Author Index Subject / Andrey L. Pankratov |
Simulation and Symmetry in Molecular Diffusion and Spectroscopy / L. Halonen |
The Interaction of Squeezed Light with Atoms |
Diamondoid Molecules / David L. Osborn |
A Review of Foam Drainage / T. Erber ; M. Mansour |
A Semiclassical Model of the Photon Based on Objective Reality and Containing Longitudinal Field Components |
The Role of Self-Similarity in Renormalization Group Theory |
Experimental and Theoretical Bubble Dynamics |
A Comparative Study Electron- and Positron-Polyatomic Molecule Scattering |
Index |
Probing Electrochemical Interfaces with X-Rays |
Dynamics of Dense Polymer Systems: Computer Simulations and Analytic Theories |
On the Theory of Debye and Neel Relaxation of Single Domain Ferromagnetic Particles |
One-Dimensional Quantum Mechanical Problems with Complicated Potentials: The Propagator Method of Solution and Some Chemical Applications / I. Bersuker |
Statistical Mechanics of a Gravitational Plasma |
Predicting Rare Events in Molecular Dynamics / Lucia Ciabini ; Savo Bratos |
Evolution Times of Probability Distributions and Averages-Exact Solutions of the Kramers' Problem / By Pal R. Molnar |
Recent Advances in the Theory of Vibration-Rotation Hamiltonians / K. Ando ; Pal R. Molnar |
Exploring Multiple Reaction Paths to a Single Product Channel / D. Anderson, et al. ; V. Hurtubise ; L. Fried ; Marcel O. Vlad |
Microscopic Simulations of Chemical Instabilities / N. Henriksen ; G. Hockney |
The Effective Eigenvalue Method and Its Application to Stochastic Problems in Conjunction with the Nonlinear Langevin Equation / Michal Ben-Nun ; V. Krasnoholovets, et al. ; S. Borshch |
Periodic Surfaces of Prescribed Mean Curvature / Ivan Powis ; Margherita Citroni ; Michael Wulff ; L. Geoghegan, et al. ; Milan Meszaros ; J.F. Stanton ; J. Hynes |
Theoretical Concepts in Molecular Photodissociation Dynamics / K. Freed ; S. Mukamel ; John Ross |
Complex Systems: Equilibrium Configurations of N Equal Charges on a Sphere (2 < N < 112) |
Proton Transfer and Coherent Phenomena In Molecular Structures with Hydrogen Bonds / Todd J. Martinez |
Vibronic Interactions in Polynuclear Mixed-Valence Clusters / C. Knobler |
Photoelectron Circular Dichroism in Chiral Molecules |
Chemical Reactions at Very High Pressure |
Differential Recurrence Relations for Non-Axially Symmetric Rotational Fokker-Planck Equations / C. Nicolis |
Significance of the Sagnac Effect: Beyond the Contemporary Physics |
Electron-Correlated Approaches for the Calculation of NMR Chemical Shifts |
Acid-Base Proton Transfer and Ion Pair Formation in Solution |
The Algebra of Effective Hamiltonians and Operators: Exact Operators |
Simulation of Nonlinear Electronic Spectroscopy in the Condensed Phase |
Time-Resolved X-Ray Diffraction from Liquids / R. B. Metz ; Gerhard Stock |
Ab Initio Quantum Molecular Dynamics / By Lawrence B. Crowell ; C.O. Silva |
Recent Developments in the Study of Monolayers at the Air-Water Interface / K. Fuke, et al. ; Lawrence B. Crowell |
Inverse Problems for Reaction-Diffusion Systems with Application to Geographical Population Genetics / M. Glaser |
Author / G. Nicolis |
Spectroscopy of the Potential Energy Surfaces for C-H and C-O Bond Activation by Transition Metal and Metal Oxide Cations / P. Manson ; C. Van den Broeck |
Non-Abelian Electrodynamics: Progress and Problems / Michael Thoss |
Structures, Spectroscopies, and Reactions of Atomic Ions with Water Clusters / M.A.C. Nascimento |
Chaos in Dissipative Systems: Understanding Atmospheric Physics / N. Clark ; David S. Boucher |
Classical Description of Nonadiabatic Quantum Dynamics / I. A. Khovanov ; G. Morriss |
Computational Chemistry of Acids |
Melting and Liquid Structure in Two Dimensions |
Carnot Efficiency Revisited |
Recent Progress in the Statistical Mechanics of Interaction Site Fluids / Richard A. Loomis ; Sergiy Bubin ; D. G. Luchinsky ; A. Karpfen |
Stabilization Of Different Conformers of weakly Bound Complexes to Access Varying Excited-State Intermolecular Dynamics / A. Arneodo ; Y. Volodin, et al. |
Cooperative Effects in Hydrogen Bonding / Mauricio Cafiero ; R. Mannella |
On the Theory of the Origin of Spatially Nonuniform Stationary States (Dissipative Structures) in Heterogeneous Catalytic Systems / B. Audit ; A.V. Barzykin, et al. |
Solvent Effects in Nonadiabatic Electron-Transfer Reactions: Theoretical Aspects / Ludwik Adamowicz ; A.V. Barzykin,et al ; P. V. E. McClintock ; E. B. Brodie of Brodie |
Non-Born-Oppenheimer Variational Calculations of Atoms and Molecules with Explicitly Correlated Gaussian Basis Functions |
Fluctuational Escape and Related Phenomena in Nonlinear Optical Systems |
Beltrami Vector Fields in Electrodynamics-a Reason for Reexamining the Structural Foundations of Classical Field Physics? / S. Nicolay ; Donald Reed ; P. St. Jean |
Constancy of Velocity of Light and Stochastic Background / Sisir Roy ; Y. d'Aubenton-Carafa |
Energy for the Future: High-Density Charge Clusters / C. Thermes ; Harold L. Fox ; M. Touchon |
DNA in Chromatin: From Genome-Wide Sequence Analysis to the Modeling of Replication in Mammals / Petar K. Anastasovski ; C. Vaillant ; David B. Hamilton |
The Superluminal Theory and Effects |
Biological Rhythms as Temporal Dissipative Structures / Albert Goldbeter ; Fabio Cardone ; Roberto Mignani |
Superluminal Effects and Tachyon Theory |
Topological Approaches to Electromagnetism / Terence W. Barrett |
Administrative Board of the International Solvay Institutes for Physics and Chemistry |
Scientific Committee for Physics of the International Solvay Institutes for Physics and Chemistry |
The Solvay Conferences on Physics |
Preface |
Opening Speech / J. Solvay |
Introductory Remarks |
Discrete Maps / Part 1: |
Non-Markovian Effects in the Standard Map / R. Balescu |
Thermodynamics of a Simple Hamiltonian Chaotic System / Hiroshi H. Hasegawa |
Harmonic Analysis of Unstable Systems / I. Antoniou ; Z. Suchanecki |
Properties of Permanent and Transient Chaos in Critical States / P. Szepfalusy |
From Coupled Dynamical Systems to Biological Irreversibility / Kunihiko Kaneko |
Transport and Diffusion / Part 2: |
Irreversibility in Reversible Multibaker Maps--Transport and Fractal Distributions / S. Tasaki |
Diffusion and the Poincare-Birkhoff Mapping of Chaotic Systems |
Transport Theory for Collective Modes and Green-Kubo Formalism for Moderately Dense Gases / T. Petrosky |
New Kinetic Laws of Cluster Formation in N-Body Hamiltonian Systems / Y. Aizawa |
Quantum Theory, Measurement, and Decoherence / Part 3: |
Quantum Phenomena of Single Atoms / H. Walther |
Quantum Superpositions and Decoherence: How to Detect Interference of Macroscopically Distinct Optical States / F. T. Arecchi ; A. Montina |
Quantum Decoherence and the Glauber Dynamics from the Stochastic Limit / L. Accardi ; S. V. Kozyrev |
CP Violation as Antieigenvector-Breaking / K. Gustafson |
Extension of Quantum Theory and Field Theory / Part 4: |
Dynamics of Correlations. A Formalism for Both Integrable and Nonintegrable Dynamical Systems / I. Prigogine |
Generalized Quantum Field Theory / E. C. G. Sudarshan ; Luis J. Boya |
Age and Age Fluctuations in an Unstable Quantum System / G. Ordonez ; E. Karpov |
Microphysical Irreversibility and Time Asymmetric Quantum Mechanics / A. Bohm |
Possible Origins of Quantum Fluctuation Given by Alternative Quantization Rules / Mikio Namiki |
Morphology of Surfaces in Mesoscopic Polymers, Surfactants, Electrons, or Reaction--Diffusion Systems: Methods, Simulations, and Measurements / S. H. Lin ; C. H. Chang ; K. K. Liang ; R. Chang ; J. M. Zhang ; T.-S. Yang ; M. Hayashi ; Y. J. Shiu ; F. C. Hsu ; Aleksij Aksimentiev ; Marcin Fialkowski ; Robert Holyst |
Two-Center Effects in Ionization by Ion-Impact in Heavy-Particle Collisions / Olivier Henri-Rousseau ; Paul Blaise ; Didier Chamma ; S. F. C. O'Rourke ; D. M. McSherry ; D. S. F. Crothers |
Evolution Times of Probability Distributions and Averages--Exact Solutions of the Kramers' Problem |
The Decoupling of Electronic and Nuclear Motions in the Isolated Molecule Schrodinger Hamiltonian / Brian Sutcliffe |
Association, Dissociation, and the Acceleration and Suppression of Reactions by Laser Pulses / Moshe Shapiro |
Vibrational Energy Flow: A State Space Approach / M. Gruebele |
Discrete-Variable Representations and Their Utilization / John C. Light ; Tucker Carrington, Jr. |
Above and Below the Wannier Threshold / Arlene M. Loughan |
Unified Theory of Photochemical Charge Separation |
An Introduction to the Monte Carlo Method for Particle Simulations / J. Siepmann |
Random Number Generators for Parallel Applications / A. Srinivasan, et al. |
Between Classical and Quantum Monte Carlo Methods: "Variational" QMC / D. Bressanini ; P. Reynolds |
Monte Carlo Eigenvalue Methods in Quantum Mechanics and Statistical Methods / M. Nightingale ; C. Umrigar |
Adaptive Path-Integral Monte Carlo Methods for Accurate Computation of Molecular Thermodynamic Properties / R. Topper |
Monte Carlo Sampling for Classical |
The Infrared Spectral Density of Weak Hydrogen Bonds Within the Linear Response Theory |
An Effective Hamiltonian to Treat Adiabatic and Nonadiabatic Effects in the Rotational and Vibrational Spectra of Diatomic Molecules / R. M. Herman ; J. F. Ogilvie |
The Role of the Stokes Phenomenon in Nonadiabatic Transitions / B. S. Nesbitt |
Finite Integral Representation of Characteristic Times of Orientational Relaxation Processes: Application to the Uniform Bias Force Effect in Relaxation in Bistable Potentials / William Coffey |
Lattice Cluster Theory of Multicomponent Polymer Systems: Chain Semiflexibility and Specific Interactions / K. W. Foreman ; Karl F. Freed |
Interplay Between Ultrafast Polar Solvation and Vibrational Dynamics in Electron Transfer Reactions: Role of High-Frequency Vibrational Modes / Biman Bagchi ; N. Gayathri |
Solvent Control of Electron Transfer Reactions / Fernando O. Raineri ; Harold L. Friedman |
Theoretical and Experimental Study of Ultrafast Solvation Dynamics by Transient Four-Photon Spectroscopy / B. D. Fainberg ; D. Huppert |
Coherence and Adiabaticity in Ultrafast Electron Transfer / Klaas Wynne ; Robin M. Hochstrasser |
Electron Transfer and Solvent Dynamics in Two- and Three-State Systems / Minhaeng Cho ; Graham R. Fleming |
Ultrafast Intermolecular Electron Transfer in Solution / Keitaro Yoshihara |
Electron Transfer in Molecules and Molecular Wires: Geometry Dependence, Coherent transfer, and Control / V. Mujica ; A. Nitzan ; Y. Mao ; W. Davis ; M. Kemp ; A. Roitberg ; M. A. Ratner |
Electron Transfer and Exciplex Chemistry / Noboru Mataga ; Hiroshi Miyasaka |
Electron-Transfer Tubes / J. J. Regan ; J. N. Onuchic |
Copper Proteins and Model Systems for Investigating Intramolecular Electron Transfer Processes / Ole Farver ; Israel Pecht |
Applying Marcus's Theory to Electron Transfer In Vivo / George McLendon ; Sonja Komar-Panicucci ; Shelby Hatch |
Solvent-Fluctuation Control of Solution Reactions and Its Manifestation in Protein Functions / Hitoshi Sumi |
Experimental Electron Transfer Kinetics in a DNA Environment / Paul F. Barbara ; Eric J. J. Olson |
Electron Transfer Past and Future / R. A. Marcus |
Electron Transfer Reactions in Solution: A Historical Perspective / Norman Sutin |
Electron Transfer--From Isolated Molecules to Biomolecules / M. Bixon ; Joshua Jortner |
Charge Transfer in Bichromophoric Molecules in the Gas Phase / Donald H. Levy |
Long-Range Charge Separation in Solvent-Free Donor-Bridge-Acceptor Systems / Bas Wegewijs ; Jan W. Verhoeven |
Electron Transfer and Charge Separation in Clusters / Caroline E. H. Dessent ; Israela Becker ; Mark A. Johnson ; Ori Cheshnovsky |
Control of Electron Transfer Kinetics: Models for Medium Reorganization and Donor-Acceptor Coupling / Marshall D. Newton |
Theories of Structure-Function Relationships for Bridge-Mediated Electron Transfer Reactions / Spiros S. Skourtis ; David N. Beratan |
Fluctuations and Coherence in Long-Range and Multicenter Electron Transfer / Gitte Iversen ; Yuris I. Kharkats ; Aleksandr M. Kuznetsov ; Jens Ulstrup |
Lanczos Algorithm for Electron Transfer Rates in Solvents with Complex Spectral Densities / Akira Okada ; Vladimir Chernyak ; Shaul Mukamel |
Spectroscopic Determination of Electron Transfer Barriers and Rate Constants / Kristin M. Omberg ; Pingyun Chen ; Thomas J. Meyer |
Photoinduced Electron Transfer within Donor-Spacer-Acceptor Molecular Assemblies Studied by Time-Resolved Microwave Conductivity / John M. Warman ; Matthijs P. De Haas ; Michael N. Paddon-Row |
From Close Contact to Long-Range Intramolecular Electron Transfer |
Photoinduced Electron Transfers Through [sigma] Bonds in Solution / Nien-Chu C. Yang ; Song-Lei Zhang ; Matthew J. Lang ; Steven Goodman ; Christopher Durnell ; G. R. Fleming ; H. L. Carrell ; R. Michael Garavito |
Molecular Vibration and Nonlinear Optics / David M. Bishop |
Local Mode Vibrations in Polyatomic Molecules / Lauri Halonen |
Wideband Measurement and Analysis Techniques for the Determination of the Frequency-Dependent, Complex Susceptibility of Magnetic Fluids / P. C. Fannin |
Series Introduction |
General Introduction / I.: |
The Forward Trip: From the Hamiltonian to the Vibration-Rotation Spectrum / II.: |
Introduction / A.: |
The Forward Trip: An Ab Initio Approach / B.: |
Exact Quantum Mechanical Formulation / 1.: |
Full Molecular Hamiltonian / a.: |
Born-Oppenheimer Separation / b.: |
Translation-Free Hamiltonian / c.: |
Vibration-Rotation Separation / d.: |
Molecular Axis System (Mas) |
Rotation Coordinates / 2.: |
Eckart Frame / 3.: |
Vibration Coordinates / 4.: |
Exact Vibration-Rotation Hamiltonian / e.: |
Vibration-Rotation Kinetic Energy Operator |
Potential-Energy Surface |
Exact Vibration-Rotation Schrodinger Equation |
Variational Resolution of the Vibration-Rotation Schrodinger equation / f.: |
Variational Principle |
Linear Variational Method |
Configuration Interaction Method |
Diagonalisation of the Vibration-Rotation Hamiltonian |
Energy Spectrum of the Vibration-Rotation Hamiltonian / 5.: |
Vibration-Rotation Transition Energies / 6.: |
Vibration-Rotation Lines Intensities / g.: |
Optical Vibration-Rotation Transition Probabilities |
Electric Dipole Transition Probabilities |
Dipole Moment Surface |
Full Ab Initio Forward Trip / h.: |
Towards a Converged Ab Initio Approach |
Setting the Ab Initio Approach |
Need for a PES |
General Problems with PES and DMS |
Choice of a Coordinate System |
Criteria |
Rectilinear Versus Curvilinear Coordinates |
Selected Curvilinear Coordinates |
Curvilinear Bond-Angle Coordinates |
Local-Mode Coordinates |
Heliocentric-Type Coordinates |
Adapted Stretching Coordinates |
Potential-Adapted Coordinates |
Adapted Bending Coordinates |
Optimised Coordinates / 7.: |
Curvilinear Normal Coordinates / 8.: |
Transformation of Coordinates / 9.: |
Approximate PES from Quantum Chemistry |
Ab Initio Level of Calculation |
Analytical Expression for the PES |
Adjustment of an Analytical Function to Ab Initio Calculated Points |
Analytical Versus Numerical Derivatives Calculations |
Ab Initio DVR Approach |
Ab initio Electric Dipole Moment Surfaces |
Variational Methods |
Contraction or Diagonalization-Truncation |
General Mean-Field Optimizations |
The Vibrational Multiconfigurational Scf Method |
Discrete-Variable Representation (DVR) |
Adiabatic Approaches |
Morse Oscillator Rigid Bender Internal Dynamics (Morbid) Approach |
Perturbation Theory Methods |
Basic Formulas |
Treatment of Resonating States |
High Order Canonical van Vleck Perturbation Theory (CVPT) |
Acetylene: A Laboratory for Intramolecular Advances / C.: |
The Acetylene Molecule |
Both Simple and Complex |
Symmetry Properties |
Topology of the Ground-State PES |
Calculated Properties |
Coordinate Systems |
9D Systems |
6D Systems |
Symmetry-Adapted Coordinates |
Rectilinear Normal Coordinates |
Planar 5D Systems |
Vibration-Rotation Hamiltonian for Acetylene |
Choice of A Coordinate System |
Kinetic-Energy Operator |
Forward and Backward Trips Applied to Acetylene |
Refined Quartic Force Fields in Valence Internal Coordinates |
Refinement from Second-Order Perturbation Theory: The Strey-Mills Potential |
Variational Calculations with A Modified Sm Potential |
Sixth-Order CVPT with the Sm Potential |
Refinement from Variational Calculations: the Bramley-Carter-Handy-Mills Potential |
Variational Calculations with the BCHM Potential |
Ab initio Quartic Force Fields |
SCF Quartic Force Field from Analytical Derivatives |
SD(Q)CI Quartic Force Field and Sdci Cubic Electric Field from Grid Calculations |
Testing the Quality of the SDCI and SD(Q)CI Force Fields |
Overtone Spectrum of Stretching Modes |
Analysis of Stretch-Bend Interactions from the Vcasscf Approach |
CCSD(T) Quartic Force Field from Numerical Differences |
Bending Dynamics |
DVR Variational Calculations |
Adiabatic Variational Refinement |
Classical and Semiclassical Approaches of Intramolecular Dynamics |
Classical Trajectories |
Semiclassical Approach |
Normal, Local, and Precessional Bending Modes |
Algebraic Approaches |
The Backward Trip: From the Vibration-Rotation Data to the Hamiltonian / III.: |
Strategy |
Aim |
Selection of Coordinates |
Matrix Image of the Molecule |
Matrix Treatment |
Watsonian |
General Form |
Fractionation |
Vibrational Terms |
Basic Features |
Diagonal Terms |
The Harmonic Oscillator |
The Anharmonic Oscillator |
One Dimensional Dunham Expansion |
Multidimensional Dunham Expansion |
Off-Diagonal Terms |
Anharmonic Resonances |
Terminology |
Matrix Elements |
Bright and Dark States |
Quartic Resonances |
Detailed Content |
x-K Relations |
Unusual Quartic Resonances |
Linear Tops |
General Features |
Harmonic Contributions |
l Sublevels |
Diagonal Anharmonic Terms |
l Resonance |
Anharmonic and l Resonances |
Level Clustering |
Vibrational Polyads |
One-Resonance Polyads |
Multiresonance Polyads |
Pseudo-Quantum Numbers |
Constants of the Motion |
General Procedure |
Examples |
Nitrous Oxide |
Band Intensities |
Acetylene |
Cluster Structure |
Parameters |
[superscript 12]C[subscript 2]D[subscript 2] |
Ethylene |
Giant Clusters |
V/l-Clusters |
Quantum Numbers |
Spectra |
V/l/C-Clusters |
Vibration-Rotation Terms / D.: |
General Picture |
Rigid Rotor Hamiltonian |
Symmetric Tops |
Asymmetric Tops |
l Doubling |
e/f Levels |
Vibration-Rotation Hamiltonian |
Diatomic Species |
Linear Polyatomic Species |
Coriolis Coupling |
Vibration-Rotation Fits in Acetylene |
MIME for Lower Bending Levels in |
Vibration-Rotation Wavefunctions in |
Lower-Energy Bending Energy Levels |
Fundamental Ch Stretching Vibration, V[subscript 3] |
Lower Bending Levels in [superscript 12]C[subscript 2]D[subscript 2] |
Rotational Constants in [superscript 12]C[subscript 2]H[subscript 2] Overtone Levels |
Molecular Vibration-Rotation Spectra / E.: |
Spectral Intensity |
Transition Probabilities |
Light Absorption |
Absorption Induced by Electric Dipole Interactions |
Absorption Coefficient: Beer's Law |
Absorption Line Shape |
Line Intensity |
Population Factors |
Thermal Distribution Over the Energy Levels |
Total Internal Partition Function |
Degeneracy of the Levels |
Statistical Weight of the Rovibronic Levels |
Integrated Absorption Coefficient and Cross Section |
Emission |
Dipole Moment Matrix Elements for Vibration-Rotation Transitions |
Molecular Symmetry |
Vibrational Spectra |
Harmonic Selection Rules |
Non Degenerate Vibrations |
Degenerate Vibrations |
Vibrational Bands in the Harmonic Oscillator Approximation |
Application to Linear Molecules |
Vibrational Bands for the Anharmonic Oscillator |
Influence of Mechanical Anharmonicity |
Resonances and Intensity Borrowing |
Vibration-Rotation Spectra |
Rigid Rotor Selection Rules |
Vibration-Rotation Transitions |
Symmetric Top |
Asymmetric Top |
Linear Molecule |
Vibration-Rotation Interaction |
The Effective Dipole Moment Operator |
Influence of Vibration-Rotation Resonances on Intensities |
Herman-Wallis Effects in Linear Molecules |
Experimental Overtone Spectroscopy / IV.: |
Fourier Transform Spectroscopy (FTS) |
Overtone Spectroscopy Using FTS |
Laser Overtone Spectroscopy |
Frequency Modulation with Diode Lasers (FMDL) |
Method |
Application of FMDL to Spectroscopy |
Cavity Ringdown Spectroscopy (CRDS) |
Pulsed CRDS |
CW-CRDS |
Capabilities of CRDS |
Spectroscopy |
Diagnostics |
Intracavity Laser Absorption Spectroscopy (ICLAS) |
Principles |
Sensitivity Limitations |
Seeding Noise |
Spectral Resolution and Calibration |
Capabilities of ICLAS |
Overtone Spectroscopy |
Optoacoustic (OA) Spectroscopy |
Basic Principles |
Application to Overtone Spectroscopy |
Optothermal (OT) Spectroscopy |
Comparison of FMDL, CRDS, ICLAS, and OA Methods |
Other Laser Investigations of Vibration-Rotation Levels |
Laser Labelling |
Photofragment Spectroscopy |
Stimulated Emission Pumping and Dispersed Fluorescence |
Acknowledgments |
References |
Abbreviations and Symbols / Appendix A.: |
Bibliography on acetylene in the ground electronic state / Appendix B.: |
Vibrational Energy Levels of [superscript 12]C[subscript 2]H[subscript 2][characters not reproducible] / Appendix C.: |
On the Theory of the Complex, Frequency-Dependent Susceptibility of Magnetic Fluids / B. K. P. Scaife |
Simulating Molecular Properties of Liquid Crystals / J. Crain ; A. V. Komolkin |
Molecular-Based Modeling of Water and Aqueous Solutions at Supercritical Conditions / Ariel A. Chialvo ; Peter T. Cummings |
Polar and Nonpolar Solvation Dynamics, Ion Diffusion, and Vibration Relaxation: Role of Biphasic Solvent Response in Chemical Dynamics / Ranjit Biswas |
Spatial Patterns and Spatiotemporal Dynamics in Chemical Systems / A. De Wit |
The Liouville Space Extension of Quantum Mechanics |
Unstable Systems in Generalized Quantum Theory / E. Sudarshan, et al. |
Resonances and Dilation Analyticity in Liouville Space / E. Bandas |
Time, Irreversibility and Unstable Systems in Quantum Physics / E. Eisenberg ; L. Horwitz |
Quantum Systems with Diagonal Singularity |
Nonadiabatic Crossing of Decaying Levels / V. Kocharovsky, et al. |
Can We Observe Microscopic Chaos in the Laboratory? / P. Gaspard |
Proton Nonlocality and Decoherence in Condensed Matter-Predictions and Experimental Results |
Kinetics and Dynamics of Hydrogen Adsorption and Desorption on Silicon Surfaces / D. Doren? |
Potential Energy Surfaces of Transition-Metal-Catalyzed Chemical Reactions / D. Musaev ; K. Morokuma? |
High-Resolution Helium Atom Scattering as a Probe of Surface Vibrations / S. Safron? |
Ordering and Phase Transitions in Adsorbed Monolayers of Diatomic Molecules / D. Marx ; H. Wiechert? |
Molecular Engineering for Ferroelectricity in Liquid Crystals / Daniel Guillon |
Large Electroclinic Effect and Associated Properties of Chiral Smectic A Liquid Crystals / R. Shashidhar ; J. Naciri ; B. R. Ratna |
Pyroelectric Studies of Polar and Ferroelectric Mesophases / L. M. Blinov |
Ferroelectric LC-Elastomers / Rudolph Zentel ; Elisabeth Gebhard ; Martin Brehmer |
Structure, Mobility, and Piezoelectricity in Ferroelectric Liquid Crystalline Elastomers / F. Kremer ; H. Skupin ; W. Lehmann ; L. Hartmann ; P. Stein ; H. Finkelmann |
Orientational Effects in Ferroelectric and Antiferroelectric Liquid Crystals Using Infared Spectroscopy / A. Kocot ; J. K. Vij ; T. S. Perova |
The Structure and Properties of Antiferroelectric Liquid Crystals / Yu. P. Panarin |
Order Parameter Variation in Smectic Liquid Crystals / Steve J. Elston ; Nigel J. Mottram |
Structure and Orientation of Molecules in Discotic Liquid Crystals Using Infrared Spectroscopy |
Rotational Diffusion and Dielectric Relaxation in Nematic Liquid Crystals / William T. Coffey ; Yuri P. Kalmykov |
The Matching Method for Asymptotic Solutions in Chemical Physics Problems / A. Il'in, et al. |
Singularly Perturbed Problems with Boundary and Interior Layers: Theory and Application / V. Butuzov ; A. Vasilieva |
Numerical Methods for Singularly Perturbed Boundary Value Problems Modeling Diffusion Processes / V. Kolmogorov ; G. Shishkin |
Quantum Monte Carlo Methods in Chemistry / D. Ceperley ; L. Mitas |
Monte Carlo Methods for Real-Time Path Integration / C. Mak ; R. Egger |
The Redfield Equation in Condensed-Phase Quantum Dynamics / W. Pollard, et al. |
Path-Integral Centroid Methods in Quantum Statistical Mechanics and Dynamics / G. Voth |
Multiconfigurational Perturbation Theory: Applications in Electronic Spectroscopy / B. Roos, et al. |
Electronic Structure Calculations for Molecules Containing Transition Metals / P. Siegbahn |
The Interface Between Electronic Structure Theory and Reaction Dynamics by Reaction Path Methods / M. Collins |
Algebraic Models in Molecular Spectroscopy / S. Oss |
Tight-Binding Molecular Dynamics Studies of Covalent Systems / C. Wang ; K. Ho |
Perspectives on Semiempirical Molecular Orbital Theory / W. Thiel |
Theory of Polyelectrolyte Solutions / J.-L. Barrat ; J.-F. Joanny |
Star Polymers: Experiment, Theory, and Simulation / G. Grest, et al. |
Tethered Polymer Layers / I. Szleifer ; M. Carignano |
Living Polymers / S. Greer |
Transport and Kinetics in Electroactive Polymers / M. Lyons |
Polymers in Disordered Media / A. Baumgartner |
Early Perspectives on Geometric Phase / Ron Elber ; Alfredo Cardenas ; Avijit Ghosh ; Harry A. Stern ; Sergey V. Titov ; Martin H. Muser ; Michael Urbakh ; Mark O. Robbins ; M. S. Child |
The Electronic Non-Adiabatic Coupling Term in Molecular Systems: A Theoretical Approach / Michael Baer |
Non-Adiabatic Effects in Chemical Reactions: Extended Born-Oppenheimer Equations and Its Applications / Satrajit Adhikari ; Gert Due Billing |
Complex States of Simple Molecular Systems / R. Englman ; A. Yahalom |
Quantum Reaction Dynamics for Multiple Electronic States / Aron Kuppermann ; Ravinder Abrol |
Electron Nuclear Dynamics / Yngve Ohrn ; Erik Deumens |
Applying Direct Molecular Dynamics to Non-Adiabatic Systems / G. A. Worth ; M. A. Robb |
Conical Intersections in Molecular Photochemistry: The Phase-Change Approach / Yehuda Haas ; Shmuel Zilberg |
The Crude Born-Oppenheimer Adiabatic Approximation of Molecular Potential Energies / J. C. Jiang ; V. V. Kislov ; A. M. Mebel |
Conical Intersections and the Spin-Orbit Interaction / Spiridoula Matsika ; David R. Yarkony |
Renner-Teller Effect and Spin-Orbit Coupling in Triatomic and Tetraatomic Molecules / Miljenko Peric ; Sigrid D. Peyerimhoff |
Permutational Symmetry and the Role of Nuclear Spin in the Vibrational Spectra of Molecules in Doubly Degenerate Electronic States: The Trimers of [superscript 2]S Atoms / A. J. C. Varandas ; Z. R. Xu |
Time-resolved X-Ray Diffraction From Liquids |
Nonequilibrium Fluctuations in Small Systems: From Physics to biology / Felix Ritort |
Generalized Entropy Theory of Polymer Glass Formation / Jacek Dudowicz ; Jack F. Douglas |
The Second Law Of Nonequilibrium Thermodynamics: How Fast Time Flies / Phil Attard |
Multiparticle Collision Dynamics: Simulation Of Complex Systems On Mesoscales / Raymond Kapral |
Two-Pathway Excitation As A Coherence Spectroscopy / Tamar Seideman ; Robert J. Gordon |
Time-Dependent Transition State Theory / Thomas Bartsch ; Jeremy M. Moix ; Rigoberto Hernandez ; Shinnosuke Kawai ; T. Uzer |
Electronic Structure Reference Calculations For Designing And Interpreting P And T Violation Experiments / Malaya K. Nayak ; Rajat K. Chaudhuri |
Hydrogen Bond Dynamics In Alcohol Clusters / Martin A. Suhm |
Vibrational Line Shapes, Spectral Diffusion, and Hydrogen Bonding in Liquid Water / James L. Skinner ; Benjamin M. Auer ; Yu-Shan Lin |
Computational Models of Metabolism: Stability and Regulation in Metabolic Networks / Ralf Steuer ; Björn H. Junker |
New Advances in Mid-Ir Pulse Shaping and Its Application to 2d Ir Spectroscopy and Ground-State Coherent Control / David B. Strasfeld ; Sang-Hee Shim ; Martin T. Zanni |
Local Control Theory: Recent Applications to Energy and Particle Transfer Processes in Molecules / Volker Engel ; Christoph Meier ; David J. Tannor |
Dynamics of Double Photoionization in Molecules and Atoms / John H. D. Eland |
The Electrified Liquid-Liquid Interface / R. A. W. Dryfe |
The Physics of Ultrathin Solid-Fluid-Solid Films: From Surface Instabilities to Isolated Pockets of Fluid / Gavin A. Buxton ; Nigel Clarke |
Dynamics of Thermotropic Liquid Crystals Across The Isotropic-Nematic Transition and Their Similarity with Glassy Relaxation in Supercooled Liquids / Dwaipayan Chakrabarti |
Complex Permittivity of Ice Ih and of Liquid Water in Far Infrared: Unified Analytical Theory / Vladimir I. Gaiduk (deceased) ; Derrick S. F. Crothers |
Nonbonded Interactions In Rubber Elasticity / Aaron Weiner ; Jerome Weiner |
Multiple Amorphous-Amorphous Transitions / Thomas Loerting ; Vadim V. Brazhkin ; Tetsuya Morishita |
Hydration Dynamics And Coupled Water-Protein Fluctuations Probed By Intrinsic Tryptophan / Dongping Zhong |
Hydrogen-Bond Topology and Proton Ordering in Ice and Water Clusters / Sherwin J. Singer ; Chris Knight |
Molecular Inner-Shell Spectroscopy. Arpis Technique and its Applications / Eiji Shigemasa ; Nobuhiro Kosugi |
Geometric Optimal Control of Simple Quantum Systems / Dominique Sugny |
Density Matrix Equation for a Bathed Small System and its Application to Molecular Magnets / D. A. Garanin |
A Fractional Langevin Equation Approach to Diffusion Magnetic Resonance Imaging / Jennie Cooke |
Quantum Dynamical Resonances in Chemical Reactions: From A + BC to Polyatomic Systems / Kopin Liu |
The Multiscale Coarse-Graining Method / Lanyuan Lu ; Gregory A. Voth |
Molecular Solvation Dynamics from Inelastic X-Ray Scattering Measurements / R. H. Coridan ; G. C. L. Wong |
Polymers Under Confinement |
Computational Studies of the Properties of DNA-Linked Nanomaterials / One-Sun Lee ; George C. Schatz |
Nanopores: Single-Molecule Sensors of Nucleic Acid-Based Complexes / Amit Meller |
Multidimensional Incoherent Time-Resolved Spectroscopy and Complex Kinetics / Mark A. Berg |
Complex Multiconfigurational Self-Consistent Field-Based Methods to Investigate Electron-Atom/Molecule Scattering Resonances / Kousik Samanta ; Danny L. Yeager |
Determination of Molecular Orientational Correlations in Disordered Systems from Diffraction Data / Szilvia Pothoczki ; László Temleitner ; László Pusztai |
Recent Advances in Studying Mechanical Properties of DNA / Reza Vafabakhsh ; Kyung Suk Lee ; Taekjip Ha |
Viscoelastic Subdiffusion: Generalized Langevin Equation Approach / Igor Goychuk |
Efficient and Unbiased Sampling of Biomolecular Systems in the Canonical Ensemble: A Review of Self-Guided Langevin Dynamics / Xiongwu Wu ; Ana Damjanovic ; Bernard R. Brooks |