Principles and Applications of Quantum Chemistry

Erscheinungsjahr 2015
ISBN: 978-0-12-803478-1
Verlag: Elsevier Science

Buch, Englisch, 478 Seiten, Format (B × H): 191 mm x 234 mm, Gewicht: 1002 g

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.

Zielgruppe

<p>High-level students and researchers in chemistry, material science, biochemistry, chemical engineering</p>

Autoren/Hrsg.

Gupta, V P

Fachgebiete

• Naturwissenschaften Chemie Organische Chemie Biochemie
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Verfahrenstechnik, Chemieingenieurwesen
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie

Inhaltsverzeichnis

1. Basic Principles of Quantum Chemistry2. Many-Electron Atoms and Self-Consistent Fields3. Self-Consistent Field Molecular Orbital Theory4. Approximate Molecular Orbital Theories5. Density Functional Theory (DFT) and Time Dependent DFT (TDDFT)6. Electron Density Analysis and Electrostatic Potential7. Molecular Geometry Predictions8. Vibrational Frequencies and Intensities9. Interaction of Radiation and Matter and Electronic Spectra10. Energy and Force Concepts in Chemical Bonding11. Topological Analysis of Electron Density - Quantum Theory of Atoms in Molecules12. Characterization of Chemical Reactions

Über Autor(innen)

Gupta, V P
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 years of experience in teaching and research at several universities. He has been Professor and Chairman of the Department of Physics at the University of Jammu, Jammu-Tawi, India, a Visiting Professor of Chemistry at the Université de Provence, Marseilles, France and Professor of Physics at the University of Calabar, Nigeria. He has the distinction of being Professor Emeritus, University Grants Commission (UGC), India, and Emeritus scientist of the Council of Scientific & Industrial Research (CSIR), India, and the All India Council of Technical Education (AICTE), New Delhi, India. He was a visiting scientist/fellow at the University of Helsinki, Helsinki, Finland, and at International Centre for Theoretical Physics, Trieste, Italy; and a member of several national and international academic bodies. Over the past four decades, he has successfully executed several major and minor scientific research projects granted by the national funding agencies such as Department of Science & Technology (DST), Government of India, New Delhi; UGC, New Delhi; CSIR, New Delhi; AICTE, New Delhi; and Indian Space Research Organization (ISRO), Bangalore. His major areas of research are molecular spectroscopy and molecular structure, quantum chemistry, matrix isolation infrared studies, astrochemistry, and laser spectroscopy. He has to his credit 99 research publications and 3 books, including the book published by Elsevier Inc. (Waltham, United States - Academic Press), in October 2015.