Computational Quantum Chemistry

Ram Yatan Prasad, Pranita

• Publisher: CRC Press
• Year: 2021
• Print ISBN: 9780367679699
• eBook ISBN: 9781000344752
• Edition: 2
• Topic: Physical Sciences
• Subtopic: Science Research & Methodology

Computational Quantum Chemistry, Second Edition, is an extremely useful tool for teaching and research alike. It stipulates information in an accessible manner for scientific investigators, researchers and entrepreneurs. The book supplies an overview of the field and explains the fundamental underlying principles. It also gives the knowledge of numerous comparisons of different methods. The book consists of a wider range of applications in each chapter. It also provides a number of references which will be useful for academic and industrial researchers. It includes a large number of worked-out examples and unsolved problems for enhancing the computational skill of the users.

Features

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• Includes comprehensive coverage of most essential basic concepts

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• Achieves greater clarity with improved planning of topics and is reader-friendly

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• Deals with the mathematical techniques which will help readers to more efficient problem solving

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• Explains a structured approach for mathematical derivations

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• A reference book for academicians and scientific investigators

Ram Yatan Prasad, PhD, DSc (India), DSc (hc) Colombo, is a Professor of Chemistry and former Vice Chancellor of S.K.M University, Jharkhand, India.

Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an Assistant Professor of Chemistry at Vinoba Bhave University, India.

1

Quantum Theory

In the eighteenth century, it was believed that light consisted of small particles as postulated earlier by the famous scientist Newton in his corpuscular theory. Various experimental studies were carried out later, which supported the wave theory of light. In the later part of the nineteenth century, a large number of experimental facts/observations came to light, which could not be explained by wave theory. One of the important experimental studies was performed by various scientists on black-body radiation, which led to the development of quantum theory. The pioneers among the scientists in the field of black-body radiation were Stefan–Boltzmann, Rayleigh–Jeans, Wein, and Max Planck. A brief discussion on black-body radiation and distribution of energy in temperature radiation is presented in the subsequent sections.

1.1 Black-Body Radiation

A black body is defined as a perfect absorber and emitter of radiation. Actually, it absorbs all the radiations falling on it, without reflecting any. Experiments have shown that all hot bodies when perfectly blackened give rise to a thermal spectrum that depends only on the temperature and not on the chemical composition or the material the body is made of.

In practice, black-body radia...

Table of contents

• Cover
• Half Title
• Title Page
• Copyright Page
• Dedication
• Table of Contents
• Foreword
• Preface
• Authors
• 1 Quantum Theory
• 2 Wave–Particle Duality
• 3 Mathematical Techniques
• 4 Quantum Mechanical Operators
• 5 Postulates of Quantum Mechanics
• 6 The Schrödinger Equation
• 7 Playing with the Schrödinger Equation
• 8 Hydrogen Atom
• 9 Approximate Methods
• 10 Diatomic Molecules
• 11 Multielectronic Systems
• 12 Polyatomic Molecules
• 13 Hückel Molecular Orbital Theory/Method
• 14 Density Functional Theory
• Appendix I
• Appendix II
• Appendix III
• Model Question Papers
• Glossary
• Index