Computational methods in quantum chemistry / Ahmed A. Hasanein, Myron W. Evans.

Format:

Book

Author/Creator:

Hasanein, A. A. (Ahmed A.)

Contributor:

Evans, Myron W. (Myron Wyn), 1950-

Series:

Hasanein, A. A. (Ahmed A.). Quantum chemistry ; v. 2.

World Scientific series in contemporary chemical physics ; v. 5

Quantum chemistry ; vol. 2

WORLD SCIENTIFIC SERIES IN CONTEMPORARY CHEMICAL PHYSICS

Language:

English

Subjects (All):

Quantum chemistry--Mathematics.

Quantum chemistry.

Physical Description:

1 online resource (255 p.)

Place of Publication:

Singapore ; River Edge, N.J. : World Scientific, c1996.

Language Note:

English

Summary:

This book provides a comprehensive account, from first principles, of the methods of numerical quantum mechanics, beginning with formulations and fundamental postulates. The development continues with that of the Hamiltonian and angular momentum operators, and with methods of approximating the solutions of the Schroedinger equation with variational and perturbation methods.Chapter 3 is a description of the Hartree-Fock self-consistent field method, which is developed systematically for atoms. The Born-Oppenheimer approximation is introduced, and the numerical methods presented one by one there

Contents:

PREFACE; CONTENTS; CHAPTER 1 Formulations of Quantum Mechanics; 1. 1. The Fundamental Postulates of Quantum Mechanics; References; CHAPTER 2 Methods for Approximating the Solution of the Schroedinger Wave Equation; 2.1. Introduction; 2.2. The Variation Method; 2.3. Perturbation Theory; 2.3.1. Time-independent Rayleigh-Schroedinger Perturbation Theory; 2.3.1.1. Perturbation Treatment for Nondegenerate Energy Levels; 2.3.1.2. Perturbation Treatment of a Degenerate Energy Level; 2.3.2. Time-Dependent Perturbation Theory

2.3.3. Interaction Between Radiation Electric Field and an Atomic or Molecular SystemReferences; CHAPTER 3 The Hartree - Fock Self- Consistent Field Method; 3. 1. The Hartree - Fock Self-Consistent Field Method for Atoms; 3. 2. Spin - Orbit Coupling; 3. 3. The Born - Oppenheimer Approximation; 3. 4. The Linear Combination of Atomic Orbitals Method; 3. 5. The Hartree - Fock - SCF Method For Molecules; 3. 6. Roothaan LCAO - MO - SCF Method; 3. 7. The Electron Correlation Energy; 3. 8. Configuration Interaction; References; CHAPTER 4 Computational Methods in Quantum Chemistry

4.1. The Zero Differential Overlap Approximation4.2 Hueckel MO Theory of Conjugated Molecules; 4.3. The Fock Matrix Elements in the ZDO Approximation; 4.4. The Pariser -Parr-Pople - SCF JC-MO Method; 4.5. The Extended Hueckel Theory; 4.6. All Valence Electrons Semiempirical SCF MO Methods; 4.6.1. The Rotational Invariance Requirement; 4.6.2. The CNDO Method; 4.6.3. The INDO Method; 4.6.4. TheNDDO Method; 4.6.5. The PNDDO or PNDO Method; 4.6.6. The MINDO Methods; 4.6.6.1. The MINDO/1 Method; 4.6.6.2. The MINDO/2 Method; 4.6.6.3. The MINDO/3 Method; 4.6.7. The MNDO Methods

4.6.7.1. The MNDO Method4.6.7.2 The AMI Method; 4.6.7.3. The PM3 Method; 4.6.7.4. The SAM1 Method; 4.6.8. The SINDO and SINDOl Methods; 4.6.9 The CNDO/S - CI and INDO/S - CI Methods; 4.7. The PCILO method; 4.8. The SCF Xa - SW Method; 4.9. Ab Initio Methods; 4.10. Moller-Plesset (MP) Perturbation Treatment of Many-Electron Systems; 4.11. The Coupled Perturbed Hartree-Fock (CPHF) Theory; 4.12 The Coupled Cluster (CC) Theory; References; CHAPTER 5 Quantum Mechanical Studies of Hydrogen Bonding; 5.1. Introduction; 5.2. Electrostatic Theory of the H-bond

5.3. Potential Function Treatments of the H-bond5.4. Studies on H-bonding Using Variational Methods; 5.4.1. Charge Transfer and Valence Bond Theory of the H-bond; 5.4.2. PPP Studies of H-bonding; 5.4.3. EHT Calculations of H-bonding; 5.4.4. NDO Type Semiempirical Methods and the H-bond; 5.4.S. Ab Initio Studies of H-bonding; 5.5. Perturbation Theory and the H-bond; References

Notes:

Description based upon print version of record.

Includes bibliographical references.

ISBN:

9781283739290

1283739291

9789812830289

9812830286

OCLC:

818848222