Quantum chemistry : a concise introduction for students of physics, chemistry, biochemistry and materials science / Ajit J. Thakkar.

Περιλαμβάνει βιβλιογραφικές παραπομπές.

Preface to the 2nd edition -- 1. Molecular symmetry -- 1.1. Symmetry operations and elements -- 1.2. Classification of molecular symmetry -- 1.3. Implications of symmetry

2. Basic quantum mechanics -- 2.1. Wave functions specify a system's state -- 2.2. Operators represent observables -- 2.3. Schrödinger's equation -- 2.4. Measured and average values

3. Translation and vibration -- 3.1. A particle in a wire -- 3.2. A harmonic oscillator

4. Symmetry and degeneracy -- 4.1. A particle in a rectangular plate -- 4.2. Symmetry leads to degeneracy -- 4.3. Probabilities in degenerate states -- 4.4. Are degenerate wave functions unique? -- 4.5. Symmetry of wave functions

5. Rotational motion -- 5.1. A particle on a ring -- 5.2. A particle on a sphere -- 5.3. The rigid rotor mode

6. The hydrogen atom -- 6.1. The Born-Oppenheimer approximation -- 6.2. The electronic Hamiltonian -- 6.3. The hydrogen atom -- 6.4. Hydrogen-like ions

7. A one-electron molecule : + H2 -- 7.1. The LCAO model -- 7.2. LCAO potential energy curves -- 7.3. The variation method -- 7.4. Beyond the LCAO model -- 7.5. Force constant and dissociation energy -- 7.6. Excited states

8. Many-electron systems -- 8.1. The helium atom -- 8.2. Spin and the Pauli postulate -- 8.3. Electron densities -- 8.4. The Hartree-Fock model -- 8.5. Atoms -- 8.6. Diatomic molecules -- 8.7. The Kohn-Sham model

9. Qualitative MO theory -- 9.1. The Hückel model -- 9.2. Cumulenes -- 9.3. Annulenes -- 9.4. Other planar conjugated hydrocarbons -- 9.5. Charges, bond orders, and reactivity -- 9.6. The Hückel model is not quantitative

10. Computational chemistry -- 10.1. Everyone does computations now -- 10.2. Practical calculations -- 10.3. Ab initio post-Hartree-Fock methods -- 10.4 KS-DFT calculations -- 10.5. Selecting a basis set

Appendices. A. Reference material -- B. Problem hints and solutions -- C. Solving matrix Hartree-Fock equations.

This book provides non-specialists with a basic understanding of the underlying concepts of quantum chemistry. It is both a text for second- or third-year undergraduates and a reference for researchers who need a quick introduction or refresher. All chemists and many biochemists, materials scientists, engineers, and physicists routinely use spectroscopic measurements and electronic structure computations in their work. The emphasis of Quantum Chemistry on explaining ideas rather than enumerating facts or presenting procedural details makes this an excellent foundation text/reference.