Theory and application of quantum molecular dynamics / John Zeng Hui Zhang.

Format:

Book

Author/Creator:

Zhang, John Z. H.

Language:

English

Subjects (All):

Quantum chemistry.

Molecular dynamics.

Chemical kinetics.

Physical Description:

1 online resource (389 p.)

Place of Publication:

Singapore ; River Edge, NJ : World Scientific, c1999.

Language Note:

English

Summary:

This book provides a detailed presentation of modern quantum theories for treating the reaction dynamics of small molecular systems. Its main focus is on the recent development of successful quantum dynamics theories and computational methods for studying the molecular reactive scattering process, with specific applications given in detail for a number of benchmark chemical reaction systems in the gas phase and the gas surface. In contrast to traditional books on collision in physics focusing on abstract theory for nonreactive scattering, this book deals with both the development and the appli

Contents:

Preface; Contents; Chapter 1 Separation of Electronic and Nuclear Motions; 1.1 Adiabatic Representation; 1.2 Born-Oppenheimer Approximation; 1.3 Hellmann-Feynman Theory; 1.4 Diabatic Representation; 1.5 Transformation Between Representations; 1.6 Crossing of Adiabatic Potentials; Chapter 2 Ab initio Theory for Electrons; 2.1 Hartree-Fock Theory; 2.1.1 Hartree-Fock Equation; 2.1.2 Restricted Hartree-Fock (RHF); 2.1.3 Unrestricted Hartree-Fock (UHF); 2.1.4 Koopmans' Theorem; 2.1.5 SCF Solution to HF Equation; 2.2 Electron Correlation; 2.2.1 Multiconfiguration; 2.2.2 Perturbation Methods

Chapter 3 Rovibrational Motions of Molecules3.1 Vibration in One-Dimension; 3.1.1 Harmonic Potential; 3.1.2 Morse Potential; 3.1.3 General Potential; 3.1.4 Discrete Variable Representation; 3.1.5 Gaussian Basis Functions; 3.2 Vibration-Rotation in Many Dimensions; 3.2.1 Diatomic Molecules; 3.2.2 Triatomic Molecules; 3.2.3 Tetraatomic Molecules; 3.2.4 Bound State Calculation of (HF)2; 3.3 Time-Dependent Spectrum Method; 3.3.1 Autocorrelation Function; 3.3.2 Energy Spectrum; 3.3.3 Spectrum of HO2; Chapter 4 Fundamental Theory of Quantum Scattering; 4.1 Time-Dependent Scattering Theory

4.1.1 Miller Operator4.1.2 Scattering Operator; 4.2 Time-Independent Scattering Theory; 4.2.1 Green's Function; 4.2.2 Lippmann-Schwinger Equation; 4.2.3 The S Matrix; 4.2.4 Distorted Wave; 4.3 Elastic Scattering; 4.3.1 Radial Schrodinger Equation; 4.3.2 Free Radial Functions; 4.3.3 Radial Green's Function; 4.3.4 Scattering Phase Shift; 4.3.5 Scattering Cross Section; 4.4 Inelastic Scattering; 4.4.1 Coupled Channel Equations; 4.4.2 Multichannel Green's Function; 4.4.3 S T and K Matrices; 4.4.4 Scattering Cross Section; 4.4.5 R Matrix Method; 4.4.6 Other Methods; 4.5 Reactive Scattering

4.5.1 Partitioning of the Hamiltonian4.5.2 Scattering Matrix and Cross Section; 4.5.3 Jacobi Coordinates; 4.5.4 A Note on Reactive Scattering; Chapter 5 Time-Independent Approach to Reactive Scattering; 5.1 Introduction; 5.2 Distorted-Wave Born Approximation; 5.3 Hyperspherical Coordinate Approach; 5.4 Variational Algebraic Approach; 5.4.1 Multi-arrangement Expansion of Wavefunction; 5.4.2 Coupled Arrangement Integral Equation; 5.4.3 Algebraic Method; 5.4.4 Schwinger Variational Method; 5.4.5 Kohn Variational Method; 5.5 Atom-Diatom Reactive Scattering; 5.5.1 Hamiltonian and Basis Set

5.5.2 Calculation of Direct Matrix Elements5.5.3 Calculation of Exchange Matrix Elements; 5.5.4 H + H2 Reaction; 5.5.5 F + H2 Reaction; Chapter 6 Time-Dependent Approach to Reactive Scattering; 6.1 Introduction; 6.2 Representations; 6.3 Methods of Time Propagation; 6.3.1 Finite Difference Method; 6.3.2 Split-Operator Method; 6.3.3 Chebychev Polynomial Method; 6.3.4 Gaussian Wavepackets; 6.4 Application to Reactive Scattering; 6.4.1 Extraction of Scattering Information; 6.4.2 Reactive Flux and Total Reaction Probability; 6.4.3 Use of Absorbing Potentials; 6.5 Triatomic Reaction: A + BC

6.5.1 Hamiltonian and Wavepacket Propagation

Notes:

Description based upon print version of record.

Includes bibliographical references (p. 345-358) and index.

ISBN:

9789812839718

9812839712