2nd Edition

Computational Quantum Chemistry

By Ram Yatan Prasad, Pranita Copyright 2021
    713 Pages 102 B/W Illustrations
    by CRC Press

    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.


    • Includes comprehensive coverage of most essential basic concepts
    • Achieves greater clarity with improved planning of topics and is reader-friendly
    • Deals with the mathematical techniques which will help readers to more efficient problem solving
    • Explains a structured approach for mathematical derivations
    • 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

      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


      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, and a life fellow of Indian Chemical Society and other societies of repute. He has been two times pro-vice chancellor in Bihar and Jharkhand. To his credit, he has been a member of editorial board in national journals. He has received an Outstanding Service Award from the Governor of Jharkhand. He has been chairperson of World Academy of Sciences, Paris, France, in the international conference and has received an Appreciation Award. He has more than 46 years of experience in teaching quantum chemistry, spectroscopy, and thermodynamics at the postgraduate level. Dr. Prasad is a prolific author of chemistry and has published many research papers in reputed journals to his credit.

      Pranita, PhD, DSc (hc) Sri Lanka, FICS, is an assistant professor of chemistry at Vinoba Bhave University, India. She has published many research papers in national and international journals to her credit. Her area of interest is thermodynamics of liquid state. She has 12 years of teaching experience in quantum chemistry, statistics, and liquid state.