Modern electronic structure theory Part I / editor, David R. Yarkony.

Format:

Book

Contributor:

Yarkony, David.

Series:

Advanced Series in Physical Chemistry

Advanced series in physical chemistry ; v. 2

Language:

English

Subjects (All):

Atomic theory.

Physical Description:

1 online resource (766 p.)

Place of Publication:

Singapore ; River Edge, N.J. : World Scientific, c1995.

Language Note:

English

Summary:

Modern Electronic Structure Theory provides a didactically oriented description of the latest computational techniques in electronic structure theory and their impact in several areas of chemistry. The book is aimed at first year graduate students or college seniors considering graduate study in computational chemistry, or researchers who wish to acquire a wider knowledge of this field.

Contents:

CONTENTS; PREFACE GENERAL; PREFACE TO PART I; INTRODUCTION; PART I; CHAPTER 1 THE CHEMICAL APPLICABILITY OF STANDARD METHODS IN AB INITIO MOLECULAR QUANTUM MECHANICS; 1. Introduction; 2. The Hartree-Fock Method; 2.1. Definitions; 2.2. Basis Sets; 2.3. Structural Predictions; 2.4. Energetic Predictions; 3. The Problem of Electron Correlation; 3.1. The Concept; 3.2. Configuration Interaction (CI); 3.3. Structural Predictions; 3.4. Energetic Predictions; 4. Some Systematic Studies: Harmonic Vibrational Frequencies, Infrared Intensities, Equilibrium Geometries, and Dipole Moments

4.1. Introduction4.2. Theoretical Details; 4.3. Results and Discussion; 4.3.1. Equilibrium Geometries; 4.3.2. Dipole Moments; 4.3.3. Harmonic Vibrational Frequencies; 4.3.4. Infrared Intensities; 5. Concluding Remarks; Acknowledgments; References; CHAPTER 2 MULTICONFIGURATIONAL SECOND-ORDER PERTURBATION THEORY; 1. Introduction; 2. The Multiconfigurational Wave Function; 3. Multiconfigurational Second-Order Perturbation Theory; 3.1. The First-Order Interacting Space; 3.2. The Zeroth-Order Hamiltonian; 3.3. The First-Order Wave Function and the Second-Order Energy; 3.4. The Reference Weight

3.5. Molecular Orbitals (Approximate Natural Orbitals)3.6. Some Illustrative Calculations; 4. Implementation: The MOLCAS Quantum Chemistry Software; 4.1. Input Data; 4.2. Density Matrices; 4.3. Integral Transformation; 4.4. Diagonalization; 4.5. Nondiagonal Fock-Type Operator; 4.6. Molecular Orbitals; 4.7. Performance; 5. Applications; 5.1. Molecular Structure and Properties; 5.2. Binding Energies; 5.3. Energy Surfaces for Chemical Reactions; 5.4. Electronic Spectra; 5.5. Transition Metal Chemistry; 6. Summary; Acknowledgments; References

CHAPTER 3 DIRECT METHODS IN ELECTRONIC STRUCTURE THEORY1. Introduction; 2. The LCAO Approach; 3. The Direct Scheme; 4. Basis Sets; 4.1. Basis Set Contraction; 4.2. Integral Evaluation; 5. Avoiding the Evaluation of Four-Center Integrals; 5.1. Prescreening of Integrals; 5.2. The Gaussian Product Basis; 5.3. Approximate Three-Center Expansions; 5.4. The Semiclassical Limit; 5.5. An Approach Involving Numerical Quadrature; 6. Direct Methods for Electron Correlation; 7. Density-Functional Methods Without Quadrature; 8. Parallel Implementations; References

CHAPTER 4 AB INITIO CALCULATION OF SPIN-ORBIT EFFECTS IN MOLECULES INCLUDING ELECTRON CORRELATION1. Introduction; 2. General Theory; 2.1. Spin; 2.2. Spin-Orbit Coupling; 2.3. Derivation of the Microscopic Hamiltonian; 2.4. Relativistic Kinematics; 2.5. Application of the Spin-Orbit Hamiltonian and Comparison with Experiment; 2.6. Evaluation of Matrix Elements; 3. Zero-Field Splittings; 3.1. First-Order Zero-Field Splitting; 3.2. Second-Order Spin-Orbit Coupling; 4. Spin-Forbidden Transitions and Inter-System Crossings; 4.1. Spin-Forbidden Radiative Transitions; 4.1.1. Theory

Notes:

Description based upon print version of record.

Includes bibliographical references and index.

ISBN:

9789812832108

9812832106

OCLC:

847132880