Chemical Binding

Quantum mechanics provides the microscopic basis for a fundamental understanding of chemistry, molecular structure, bonding, and reactivity. This course and the associated computer lab provide a comprehensive treatment of valence bond and molecular orbital theories, post Hartree-Fock wave function and density functional methods. Students will learn to compute molecular structures, spectra, and thermochemical parameters for molecules in the gas-phase and for condensed-phase systems.

COURSE CONTENT:

• Postulates of Quantum Mechanics
• Atomic Orbitals and Basis Sets
• The Born-Oppenheimer approximation and the molecular Hamiltonian
• The Concept of the Potential Energy Surface
• Geometry Optimization and Frequency Analysis
• Semi-empirical and ab initio Quantum Mechanics
• Variation and Perturbation Theory
• Valence Bond and Molecular Orbital theories
• Independent-Particle Models: the Hartree method
• Spin, statistics and the Pauli principle
• The Hartree-Fock Self-Consistent Field equations
• Electron Correlation, Density Matrices and Natural Orbitals
• Density Functional Theory
• Periodic systems
• Implicit and explicit solvent methods
• QM/MM and ONIOM

RECOMMENDED BOOK(S):

1. Frank Jensen: Introduction to Computational Chemistry (Wiley)
2. Henry Eyring, John Walter and George E. Kimball: Elementary Quantum Chemistry (John Wiley)
3. J. N. Murrell, S. F. A. Kettle, J. M. Tedder: Valence Theory  [ELBS & John Wiley]
4. Richard P. Feynman, Robert B. Leighton & Matthew Sands: The Feynman Lectures on Physics, Vol.III (Addison Wesley Longman)
5. James B. Foresman, AEleen Frisch, Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc.)
6. Errol G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Kluwer Academic Publishers, 2003)
7. N. Sukumar, ed. A Matter of Density: Exploring the Electron Density Concept in the Chemical, Biological, and Materials Sciences (John Wiley, Hoboken, NJ, 2013)

Prerequisites: Chemical Principles, Calculus, Linear Algebra, physics, CS.

Co-requisite: Molecular Spectroscopy.