Reviews of modern quantum chemistry : a celebration of the contributions of Robert G. Parr / editor, K.D. Sen.

Format:

Book

Contributor:

Parr, Robert G., 1921-

Sen, K. D. (Kali Das), 1948-

Language:

English

Subjects (All):

Quantum chemistry.

Chemistry, Physical and theoretical.

Physical Description:

1 online resource (1882 p.)

Place of Publication:

River Edge, NJ : World Scientific, c2002.

Language Note:

English

Summary:

This important book collects together state-of-the-art reviews of diverse topics covering almost all the major areas of modern quantum chemistry. The current focus in the discipline of chemistry - synthesis, structure, reactivity and dynamics - is mainly on <i>control</i>. A variety of essential computational tools at the disposal of chemists have emerged from recent studies in quantum chemistry. The acceptance and application of these tools in the interfacial disciplines of the life and physical sciences continue to grow. The new era of modern quantum chemistry throws up promising potentiali

Contents:

Volume 1 ; CONTENTS; Personal Introduction; REMINISCENCE: ON THE DENSITY-FUNCTIONAL ROAD TO CHAPEL HILL WITH ROBERT G. PARR; REMINISCENCE: THE DISCOVERY OF ZERO DIFFERENTIAL OVERLAP: AN EXAMPLE OF EXTRAORDINARY CREATIVITY; 1. INTRODUCTION; 2. ZERO DIFFERENTIAL OVERLAP; 3. CONCLUSION: ABOUT CREATIVITY; ACKNOWLEDGEMENTS; References; APPLICATIONS OF THE AUTOMORPHISMS OF SO(8) TO THE ATOMIC f SHELL; 1. Introduction; 2. The quark model of an atomic shell; 3. Groups; 4. Automorphisms; 5. Quasispin; 6. States; 7. Operators; 8. Implications; 9. Two-electron magnetic interactions; Acknowledgments

ReferencesSYMMETRICAL CONDITIONS FOR THE STATE COUPLING COEFFICIENTS IN THE OPEN-SHELL SCF THEORY; 1. Introduction; 2. Variational Equations and Symmetrical Conditions; 2.1. Vector coupling coefficients; 2.2. The 'Roothaan' and 'non-Roothaan' states; 2.3. Fundamental energy relation; 3. Non-Totally Symmetric Fock operators; 3.1. Coupling Coefficients Symmetry Dilemma; 4. Theory of Invariants and SCF Calculations for the Icosahedral gN States; 4.1. Representations for the Energy and Electron Repulsion Integrals; 4.2. Nonempirical ROHF and FCI-RAS-γN calculations; 5. Summary and Conclusions

3. Electrostatic Potentials at Nuclei and Electronegativity4. Summary; References; ELECTRON MOMENTUM DISTRIBUTIONS AT THE ZERO MOMENTUM CRITICAL POINT; 1. Introduction; 2. Wave functions and density matrices; 3. One-electron density matrices and densities; 4. Connections with other functions; 5. Properties of the momentum density; 6. Computation of momentum densities; 7. Connection with experiment; 8. Atoms; 9. Molecules; 10. A challenge; Acknowledgements; References; Information Theoretical Approaches to Quantum Chemistry; 1. Historical Review; 2. Shannon's Information Entropy Functional

3. Maximum Entropy Principle (MEP)4. Earlier Applications of Information theory in Theoretical Chemistry and Chemical physics; 5. Wave Functions and Electron Densities in Conjugate Spaces; 6. Information Theory, Electron Momentum Densities and Compton Profiles; 7. Uncertainty Relations and Information Entropies in Conjugate Spaces; 8. Maximum entropy principle: Experimental electron densities and data restoration; 9. Concluding Remarks; Acknowledgments; References; INFORMATION DISTANCE ANALYSIS OF BOND MULTIPLICITIES IN MODEL SYSTEMS; 1. Introduction

2. Average Entropies and Information Distances between Electron Probability Schemes in Atomic Resolution

Notes:

Description based upon print version of record.

Includes bibliographical references and indexes.

ISBN:

981-277-570-6

OCLC:

794370474