Chemical Binding | Department of Chemistry

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.


  • 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


  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.

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