Computational Quantum Chemistry  book cover
2nd Edition

Computational Quantum Chemistry

  • Available for pre-order. Item will ship after March 11, 2021
ISBN 9780367679699
March 11, 2021 Forthcoming by CRC Press
432 Pages 102 B/W Illustrations

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Book Description

Computational Quantum Chemistry 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.


  • Includes comprehensive coverage of most essential basic concepts.
  • Achieves greater clarity with improved planning of topics and is Readers friendly.
  • Deals with the mathematical techniques which will help the readers more efficient in solving problems.
  • Explains a structured approach for mathematical derivations.
  • A reference book for academicians and Scientific investigators.

Table of Contents

Quantum Theory. Wave–Particle Duality. Mathematical Techniques. Quantum Mechanical Operators. Postulates of Quantum Mechanics. The Schrödinger Equation. Playing with the Schrödinger Equation. Hydrogen Atom. Approximate Methods. Diatomic Molecules. Multi-electronic Systems. Polyatomic Molecules. Hückel Molecular Orbital Theory/Method. Density Functional Theory.

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Ramyatan Prasad: Ph.D., D.Sc., D.Sc. (h.c.) is a University Professor of Chemistry and former Vice-Chancellor of S.K.M. University, Dumka (India) and fellow of Indian Chemical Society. He has taught quantum mechanics for forty years. He has published numerous papers in reputed journals and attended conferences in India and abroad (Paris). He is a prolific author of Chemistry books.

Pranita, Ph.D., D.Sc. (h.c., Sri Lanka) is Assistant Professor of Chemistry at Vinoba Bhave University, Hazaribag (India). She has authored many books of Chemistry and published significant research papers to her credit. Her area of research is liquid state and has twelve years of experience in teaching quantum Chemistry. She is member of different Chemical societies.