Principles and Applications of Quantum Chemistry

V.P. Gupta

• Publisher: Academic Press
• Year: 2015
• Print ISBN: 9780128034781
• eBook ISBN: 9780128035016
• Topic: Physical Sciences
• Subtopic: Chemistry
• Index: Chemistry

Principles and Applications of Quantum Chemistry offers clear and simple coverage based on the author's extensive teaching at advanced universities around the globe. Where needed, derivations are detailed in an easy-to-follow manner so that you will understand the physical and mathematical aspects of quantum chemistry and molecular electronic structure. Building on this foundation, this book then explores applications, using illustrative examples to demonstrate the use of quantum chemical tools in research problems. Each chapter also uses innovative problems and bibliographic references to guide you, and throughout the book chapters cover important advances in the field including: Density functional theory (DFT) and time-dependent DFT (TD-DFT), characterization of chemical reactions, prediction of molecular geometry, molecular electrostatic potential, and quantum theory of atoms in molecules.- Simplified mathematical content and derivations for reader understanding- Useful overview of advances in the field such as Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT)- Accessible level for students and researchers interested in the use of quantum chemistry tools

Table of contents

• Cover image
• Title page
• Table of Contents
• Copyright
• Dedication
• List of Figures
• List of Tables
• Biography
• Preface
• Acknowledgment
• 1. Basic Principles of Quantum Chemistry
• 2. Many-Electron Atoms and Self-consistent Fields
• 3. Self-consistent Field Molecular Orbital Theory
• 4. Approximate Molecular Orbital Theories
• 5. Density Functional Theory (DFT) and Time Dependent DFT (TDDFT)
• 6. Electron Density Analysis and Electrostatic Potential
• 7. Molecular Geometry Predictions
• 8. Vibrational Frequencies and Intensities
• 9. Interaction of Radiation and Matter and Electronic Spectra
• 10. Energy and Force Concepts in Chemical Bonding
• 11. Topological Analysis of Electron Density—Quantum Theory of Atoms in Molecules
• 12. Characterization of Chemical Reactions
• Index