Principles and Applications of Quantum Chemistry 1st Edition

Pdf Book Name: Principles and Applications of Quantum Chemistry 1st Edition
Author: Gupta, V. P
Publisher: Elsevier Academic Press
ISBN-10, 13: 0128034785,9780128034781
Year: 2016
Pages: 478 / 453 Pages
Language: English
File size: 11 MB
File format: PDF,EPUB

Principles and Applications of Quantum Chemistry 1st Edition Pdf Book Description:

The main purpose of this book is to share knowledge about the upcoming theories of quantum chemistry and the quantum chemical tools, which have emerged as a part of computational chemistry, and their applications to the wide and varied areas of chemistry. The primary concern of chemistry has always been the interpretation of the structures of molecules and the chemical reactions they undergo. This is also the concern of this book as it attempts to explain the principles of quantum chemistry and their application to study the molecular structure and molecular properties, thermodynamics, reaction mechanisms, reactivity indices, molecular spectroscopy, the intramolecular and intermolecular forces, etc., using ab initio, semiempirical, and density functional theory (DFT) methods. All these topics have become an integral part of the chemistry curriculum in universities. Practicing chemists, material scientists, biochemists, and other professionals have also shown immense interest in the use of quantum chemical tools for understanding the problems related to their research work.

A great interest in quantum chemistry has also been generated in chemists, material scientists, biochemists, and other professionals, who wish to use quantum chemical tools to understand the problems related to their work. The present book, which is mostly based on my lectures to the graduate and postgraduate students in several universities in India and abroad over along period of time, has been written with twin objectives in mind: firstly, to serve as a text book on quantum chemistry for postgraduate students in India and the senior undergraduate and postgraduate students in foreign universities and secondly, to serve a utilitarian purpose for all others who are only interested in the tools of quantum chemistry. The book covers most recent advances in the field in its various chapters and includes, besides others, chapters on most current topics such as: DFT and time-dependent DFT (TDDFT), quantum chemical treatments of vibrational and electronic spectra and CIS theory, characterization of chemical reactions, molecular electrostatic potential, and quantum theory of atoms in molecules. Every attempt has been made to make the treatment of the subject simple and clear. The introductory chapter on “Basic Principles of Quantum Chemistry” catalyzes the process of recapitulation of topics covered in undergraduate courses in quantum mechanics and provides a background knowledge of some of the basic concepts and mathematical tools of quantum mechanics and matrix mechanics that are used in subsequent chapters. Derivations, where needed, are given with enough details for better assimilation of content to enable the users to have a fuller understanding of the physical and mathematical aspects of quantum chemistry and molecular electronic structure. A large number of examples to support different applications have been given in the book as illustrations to make the subject matter more understandable and also to serve as a practical guide to all those interested in using the quantum chemical tools in their research. Bibliography at the end of each chapter aims at opening the door for those who intend to pursue quantum chemistry more deeply by referring to some of the texts that are discussed therein.