Quantum Chemistry: Classical to Computational

Amita Dua | Chayannika Singh | Category: ChemistryBook Details

ISBN: 9788192959825
YOP: 2015
Pages: 638

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Designed explicitly to fill the yawning gaps between what is available to students of Quantum Chemistry and what is needed, Quantum
Chemistry: Classical to Computational is a comprehensive, one-stop guide for students and academicians both. The book deals with hard to
understand concepts in Quantum Chemistry through handpicked diagrams and tables along with complete step by step proofs of
derivations and calculations delivered through an efficient and highly user friendly format. It comprises chapters on every aspect of
Quantum Chemistry ranging from Classical Mechanics to Computational Chemistry of molecules and even includes an extensive question
bank for self-testing.
Salient Features:
• Suited for everyone including undergraduates, post-graduates, researchers, and academicians, • Development of subjects from basic to
advanced levels, • Categorically designed to be user friendly and easy to read, • Derivations, proofs, results, theories, and numericals are all
included,• Full background of a subject from conceptualization of the idea to its proof is depicted including failed experiments.

1. Classical Mechanics
2. Towards Quantum Mechanics
3. Introduction to Quantum Mechanics
4. Particle in a Box: Quantisation of Translational Energy
5. Rigid Rotator: Quantisation of Rotational Energy
6. Linear Harmonic Oscillator: Quantisation of Vibrational Energy
7. “Hydrogen Atom”: Quantisation of Electronic Energy
8. Multielectron System and Approximate Methods
9. Chemical Bonding
10. Hückel Molecular Orbital Theory
11. Basics of Computational Chemistry