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