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):
- Frank Jensen: Introduction to Computational Chemistry (Wiley)
- Henry Eyring, John Walter and George E. Kimball: Elementary Quantum Chemistry (John Wiley)
- J. N. Murrell, S. F. A. Kettle, J. M. Tedder: Valence Theory [ELBS & John Wiley]
- Richard P. Feynman, Robert B. Leighton & Matthew Sands: The Feynman Lectures on Physics, Vol.III (Addison Wesley Longman)
- James B. Foresman, AEleen Frisch, Exploring Chemistry With Electronic Structure Methods: A Guide to Using Gaussian (Gaussian, Inc.)
- Errol G. Lewars, Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Kluwer Academic Publishers, 2003)
- 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.
Course Code:
CHY311
Course Credits:
4.00
Department:
School:
Course Level: