ABSTRACT

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

  • 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.

    chapter 1|29 pages

    Quantum Theory

    chapter 2|17 pages

    Wave–Particle Duality

    chapter 3|42 pages

    Mathematical Techniques

    chapter 4|42 pages

    Quantum Mechanical Operators

    chapter 5|12 pages

    Postulates of Quantum Mechanics

    chapter 6|26 pages

    The Schrödinger Equation

    chapter 7|66 pages

    Playing with the Schrödinger Equation

    chapter 8|50 pages

    Hydrogen Atom

    chapter 9|77 pages

    Approximate Methods

    chapter 10|69 pages

    Diatomic Molecules

    chapter 11|70 pages

    Multielectronic Systems

    chapter 12|56 pages

    Polyatomic Molecules

    chapter 13|83 pages

    Hückel Molecular Orbital Theory/Method

    chapter 14|18 pages

    Density Functional Theory