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Full Description
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.
Contents
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
