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1.

図書
図書
1. Quantum chemistry : classic scientific papers
translated and edited by Hinne Hettema
出版情報: Singapore ; London : World Scientific, c2000  xxxix, 478 p. ; 26 cm
シリーズ名: World scientific series in 20th century chemistry ; v. 8
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2.

図書
図書
2. Computational molecular spectroscopy
edited by Per Jensen and Philip Bunker
出版情報: Chichester ; New York : J. Wiley, c2000  xiv, 670 p. ; 25 cm
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List of Contributors
Foreword
Preface
Introduction / Part 1：
The Born--Oppenheimer approximation / Philip R. Bunker ; Per Jensen1：
Electronic States / Part 2：
Ab initio determination of accurate ground electronic state potential energy hypersurfaces for small molecules / Attila G. Csaszar ; Wesley D. Allen ; Yukio Yamaguchi ; Henry F. Schaefer III2：
Symmetry adapted perturbation theory applied to the computation of intermolecular forces / Robert Moszynski ; Paul E. S. Wormer ; Ad van der Avoird3：
The structure and electronic states of transition metal molecules and cluster compounds by means of DFT calculations and ZEKE spectroscopy / Attila Berces ; Marek Z. Zgierski ; Dong-Sheng Yang4：
Ab initio calculations of excited state potential functions / Robert J. Buenker ; Gerhard Hirsch ; Yan Li ; Jian-ping Gu ; Aleksey B. Alekseyev ; Heinz-Peter Liebermann ; Mineo Kimura5：
Relativistic effects in the calculation of electronic energies / Bernd Artur Hess ; Christel Maria Marian6：
The ab initio calculation of molecular properties other than the potential energy surface / Stephan P. A. Sauer ; Martin J. Packer7：
Rotation--Vibration States / Part 3：
Perturbation theory, effective Hamiltonians and force constants / Kamil Sarka ; Jean Demaison8：
Variational calculations of rotation--vibration spectra / Jonathan Tennyson9：
Highly excited states and local modes / Lauri Halonen10：
The vibrational self-consistent field approach and extensions: Method and applications to spectroscopy of large molecules and clusters / R. Benny Gerber ; Joon O. Jung11：
The calculation of rotation--vibration energies for molecules with large amplitude vibrations / Jan Makarewicz12：
Rearrangements and tunneling splittings of small water clusters / David J. Wales13：
Rovibronic States and the Breakdown of the Born--Oppenheimer Approximation / Part 4：
Vibronic energies and the breakdown of the Born--Oppenheimer approximation in diatomic molecules: Adiabatic and diabatic representations / David R. Yarkony14：
The Renner effect / Gerald Osmann15：
The Renner--Teller effect: The effective Hamiltonian approach / John M. Brown16：
Spin--orbit coupling and the Jahn--Teller effect: Vibronic and spin--vibronic angular momenta / Timothy A. Barckholtz ; Terry A. Miller17：
Dynamics / Part 5：
Semiclassical resonance approximations and wavepacket techniques / Mark S. Child18：
Forming superposition states / Tamar Seideman19：
Ab initio molecular dynamics / John S. Tse ; Roger Rousseau20：
Index
List of Contributors
Foreword
Preface
3.

図書
図書
3. Molecular quantum mechanics. 4th ed (: pbk)
Peter Atkins, Ronald Friedman
出版情報: Oxford ; Tokyo : Oxford University Press, 2005  xiv, 573 p. ; 25 cm
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Introduction And Orientation
The Foundations Of Quantum Mechanics / 1：
Operators in quantum mechanics
The postulates of quantum mechanics
The specification of evolution of states
Matrices in quantum mechanics
The plausibility of the schrodinger equation
Exercises
Linear Motion And The Harmonic Oscillator / 2：
The characteristics of acceptable wave functions
Some general remarks on the schrodinger equation
Translational motion
Penetration into and through barriers
Place in a box
The harmonic oscillator
Translation revisted: the scattering matrix
Rotational Motion And The Hydrogen Atom / 3：
Particle on a ring
Particle on a sphere
Particle in a coulombic field
Angular Momentum / 4：
The angular momentum operators
The definition of the states
The angular momenta of composite systems
Problems
Group Theory / 5：
The Symmetries of objects
The calculus of symmetry
Reduced representations
The symmetry properties of functions
The full rotation group
Applications
Techniques Of Approximation / 6：
Time-independent perturbation theory
Variation theory
The Hellmann-Feynman theorem
Time-dependent perturbation theory
Atomic Spectra And Atomic Structure / 7：
The spectrum of atomic hydrogen
The structure of helium
Many-electron atoms
Atoms in external fields
An Introduction To Molecular Structure / 8：
The born-oppenheimer approximation
Molecular orbital theory
Molecular orbital theory of polyatomic molecules
The band theory of solids
The Calculations Of Electronic Structure / 9：
The Hartree-Fock Self-consistent field method
Electron correlation
Density Functional Theory
Gradient Methods and Molecular Properties
Semiempirical methods
Molecular mechanics
Software packages for electronic structure calculations
Molecular Rotations And Vibrations / 10：
Spectroscopic transitions
Molecular rotation
The vibrations of diatomic molecules
The vibrations of polyatomic molecules
Appendix: Centrifugal distortion
Molecular Electronic Transitions / 11：
The states of diatomic molecules
Vibronic transitions
The electronic spectra of polyatomic molecules
The fates of excited species
The Electric Properties Of Molecules / 12：
The response to electric fields
Bulk electrical properties
Optical activity
The Magnetic Properties Of Molecules / 13：
The descriptions of magnetic fields
Magnetic Perturbations
Magnetic Resonance Parameters
Scattering Theory / 14：
The formulation of scattering events
Partical-wave stationary scattering states
Multichannel scattering
Introduction And Orientation
The Foundations Of Quantum Mechanics / 1：
Operators in quantum mechanics
4.

図書
図書
4. Density functional theory : a practical introduction
David S. Sholl, Janice A. Steckel
出版情報: Hoboken, N.J. : Wiley, c2009  xii, 238 p. ; 25 cm
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Preface
What Is Density Functional Theory? / 1：
How to Approach This Book / 1.1：
Examples of DFT in Action / 1.2：
Ammonia Synthesis by Heterogeneous Catalysis / 1.2.1：
Embrittlement of Metals by Trace Impurities / 1.2.2：
Materials Properties for Modeling Planetary Formation / 1.2.3：
The Schrödinger Equation / 1.3：
Density Functional Theory-From Wave Functions to Electron Density / 1.4：
Exchange-Correlation Functional / 1.5：
The Quantum Chemistry Tourist / 1.6：
Localized and Spatially Extended Functions / 1.6.1：
Wave-Function-Based Methods / 1.6.2：
Hartree-Fock Method / 1.6.3：
Beyond Hartree-Fock / 1.6.4：
What Can DFT Not Do? / 1.7：
Density Functional Theory in Other Fields / 1.8：
How to Approach This Book (Revisited) / 1.9：
References
Further Reading
DFT Calculations for Simple Solids / 2：
Periodic Structures, Supercells, and Lattice Parameters / 2.1：
Face-Centered Cubic Materials / 2.2：
Hexagonal Close-Packed Materials / 2.3：
Crystal Structure Prediction / 2.4：
Phase Transformations / 2.5：
Exercises
Appendix Calculation Details
Nuts and Bolts of DFT Calculations / 3：
Reciprocal Space and k Points / 3.1：
Plane Waves and the Brillouin Zone / 3.1.1：
Integrals in k Space / 3.1.2：
Choosing k Points in the Brillouin Zone / 3.1.3：
Metals-Special Cases in k Space / 3.1.4：
Summary of k Space / 3.1.5：
Energy Cutoffs / 3.2：
Pseudopotentials / 3.2.1：
Numerical Optimization / 3.3：
Optimization in One Dimension / 3.3.1：
Optimization in More than One Dimension / 3.3.2：
What Do I Really Need to Know about Optimization? / 3.3.3：
DFT Total Energies-An Iterative Optimization Problem / 3.4：
Geometry Optimization / 3.5：
Internal Degrees of Freedom / 3.5.1：
Geometry Optimization with Constrained Atoms / 3.5.2：
Optimizing Supercell Volume and Shape / 3.5.3：
DFT Calculations for Surfaces of Solids / 4：
Importance of Surfaces / 4.1：
Periodic Boundary Conditions and Slab Models / 4.2：
Choosing k Points for Surface Calculations / 4.3：
Classification of Surfaces by Miller Indices / 4.4：
Surface Relaxation / 4.5：
Calculation of Surface Energies / 4.6：
Symmetric and Asymmetric Slab Models / 4.7：
Surface Reconstruction / 4.8：
Absorbates on Surfaces / 4.9：
Accuracy of Adsorption Energies / 4.9.1：
Effects of Surface Coverage / 4.10：
DFT Calculations of Vibrational Frequencies / 5：
Isolated Molecules / 5.1：
Vibrations of a Collection of Atoms / 5.2：
Molecules on Surfaces / 5.3：
Zero-Point Energies / 5.4：
Phonons and Delocalized Modes / 5.5：
Reference
Calculating Rates of Chemical Processes Using Transition State Theory / 6：
One-Dimensional Example / 6.1：
Multidimensional Transition State Theory / 6.2：
Finding Transition States / 6.3：
Elastic Band Method / 6.3.1：
Nudged Elastic Band Method / 6.3.2：
Initializing NEB Calculations / 6.3.3：
Finding the Right Transition States / 6.4：
Connecting Individual Rates to Overall Dynamics / 6.5：
Quantum Effects and Other Complications / 6.6：
High Temperatures/Low Barriers / 6.6.1：
Quantum Tunneling / 6.6.2：
Equilibrium Phase Diagrams from Ab Initio Thermodynamics / 6.6.3：
Stability of Bulk Metal Oxides / 7.1：
Examples Including Disorder-Configurational Entropy / 7.1.1：
Stability of Metal and Metal Oxide Surfaces / 7.2：
Multiple Chemical Potentials and Coupled Chemical Reactions / 7.3：
Electronic Structure and Magnetic Properties / 8：
Electronic Density of States / 8.1：
Local Density of States and Atomic Charges / 8.2：
Magnetism / 8.3：
Ab Initio Molecular Dynamics / 9：
Classical Molecular Dynamics / 9.1：
Molecular Dynamics with Constant Energy / 9.1.1：
Molecular Dynamics in the Canonical Ensemble / 9.1.2：
Practical Aspects of Classical Molecular Dynamics / 9.1.3：
Applications of Ab Initio Molecular Dynamics / 9.2：
Exploring Structurally Complex Materials: Liquids and Amorphous Phases / 9.3.1：
Exploring Complex Energy Surfaces / 9.3.2：
Accuracy and Methods beyond "Standard" Calculations / 10：
How Accurate Are DFT Calculations? / 10.1：
Choosing a Functional / 10.2：
Examples of Physical Accuracy / 10.3：
Benchmark Calculations for Molecular Systems-Energy and Geometry / 10.3.1：
Benchmark Calculations for Molecular Systems-Vibrational Frequencies / 10.3.2：
Crystal Structures and Cohesive Energies / 10.3.3：
Adsorption Energies and Bond Strengths / 10.3.4：
DFT + X Methods for Improved Treatment of Electron Correlation / 10.4：
Dispersion Interactions and DFT-D / 10.4.1：
Self-Interaction Error, Strongly Correlated Electron Systems, and DFT+U / 10.4.2：
Larger System Sizes with Linear Scaling Methods and Classical Force Fields / 10.5：
Conclusion / 10.6：
Index
Preface
What Is Density Functional Theory? / 1：
How to Approach This Book / 1.1：
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