Principles And Applications Of Quantum Chemistry by V.p. GuptaPrinciples And Applications Of Quantum Chemistry by V.p. Gupta

Principles And Applications Of Quantum Chemistry

byV.p. GuptaEditorV.p. Gupta

Paperback | October 22, 2015

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Principles and Applications of Quantum Chemistryoffers 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
Professor V.P. Gupta, born in December 30, 1942, obtained Ph.D. degree from Moscow, USSR, in 1967. He has been Professor Emeritus and also the Principal Investigator of DST Book-Writing Project under USERS (Utilization of Scientific Expertise of Retired Scientists) scheme at the University of Lucknow, Lucknow. Professor Gupta has 45 ye...
Title:Principles And Applications Of Quantum ChemistryFormat:PaperbackDimensions:478 pages, 8.75 × 6.35 × 0.68 inPublished:October 22, 2015Publisher:Academic PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0128034785

ISBN - 13:9780128034781

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Table of Contents

Chapter 1 Basic Principles of Quantum Chemistry Chapter 2 Many-Electron Atoms and Self-Consistent Fields Chapter 3 Self-Consistent Field Molecular Orbital Theory Chapter 4 Approximate Molecular Orbital Theories Chapter 5 Density Functional Theory (DFT) and Time Dependent DFT (TDDFT) Chapter 6 Electron Density Analysis and Electrostatic Potential Chapter 7 Molecular Geometry Predictions Chapter 8 Vibrational Frequencies and Intensities Chapter 9 Interaction of Radiation and Matter and Electronic Spectra Chapter 10 Energy and Force Concepts in Chemical Bonding Chapter 11 Topological Analysis of Electron Density - Quantum Theory of Atoms in Molecules Chapter 12 Characterization of Chemical Reactions