Quantum Chemistry - 5th Edition

Integrating many new computer-oriented examples and problems throughout, this modern introduction to quantum chemistry covers quantum mechanics, atomic structure, and molecular electronics, and clearly demonstrates the usefulness and limitations of current quantum-mechanical methods for the calculation of molecular properties.Covers such areas as the Schrödinger Equation, harmonic oscillator, angular momentum, hydrogen atom, theorems of quantum mechanics, electron spin and the Pauli Principle, the Virial Theorem and the Hellmann-Feynman Theorem, and more. Contains solid presentations of the mathematics needed for quantum chemistry, clearly explaining difficult or subtle points in detail. Offers full, step-by-step examinations of derivations that are easy to follow and understand. Offers comprehensive coverage of recent, revolutionary advances in modern quantum-chemistry methods for calculating molecular electronic structure, including the ab initio and semiempirical methods for molecular calculations. Now integrates over 500 problems throughout, with a substantial increase in the amount of computer applications, and fully updated discussions of molecular electronic structure calculations.

Table of Contents:

1. The Schrodinger Equation.
2. The Particle in a Box.
3. Operators.
4. The Harmonic Oscillator.
5. Angular Momentum.
6. The Hydrogen Atom.
7. Theorems of Quantum Mechanics.
8. The Variation Method.
9. Perturbation Theory.
10. Electron Spin and the Pauli Principle.
11. Many-Electron Atoms.
12. Molecular Symmetry.
13. Electronic Structure of Diatomic Molecules.
14. The Virial Theorem and the Hellmann-Feynman Theorem.
15. Ab Initio and Density-Functional Treatments of Molecules.
16. Semiempirical and Molecular-Mechanics Treatments of Molecules.
17. Comparisons of Methods.
Appendix.
Bibliography.
Answers to Selected Problems.
Index.

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