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

• Κύριος συγγραφέας: Thakkar, Ajit J. (συγγραφέας.)
• Μορφή: Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: San Rafael [Καλιφόρνια] : Morgan & Claypool Publishers, c2017.
• Έκδοση: 2nd ed.
• Σειρά: IOP concise physics.
• Θέματα: Κβαντική χημεία

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 scientist...

Πίνακας περιεχομένων:

• 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.