Topics

Because this is a special topics course, there is some room to adjust the topics to be covered. At the first meeting, a discussion will be held about whether any additional topics are of interest to the class.

I. Introduction and Review of Quantum Chemistry

(A) Introduction to computational chemistry

(B) Operators, commutators, Dirac notation, linear vector spaces

(C) Postulates

(D) Analytically soluble problems (particle in a box, etc.)

(E) Variation and perturbation methods

II. Molecular Quantum Mechanics

(A) Born-Oppenheimer Approximation

(B) Force Field methods (Molecular Mechanics)

(C) Molecular dynamics

(D) Electronic structure of atoms

(E) Electronic structure of diatomics

(F) Group theory and molecular point groups

(G) Electronic structure of polyatomics

(H) Hartree-Fock theory, part I

III. Analysis and Properties

(A) Geometry optimization

(B) Vibrational frequencies: symmetry analysis, harmonic vs. fundamental frequencies, zero-point vibrational energies (ZPVE's), Hessian index, distinguishing minima from transition states

(C) Intrinsic reaction coordinate (IRC) analysis

(D) Electrostatics: dipole moment, polarizability, hyperpolarizability

(E) Transition state theory, statistical mechanics, and thermodynamic properties

IV. Computation of Electronic Structure

(A) Hartree-Fock method and various notations for one- and two-electron integrals

(B) Basis sets

(C) Semi-empirical methods

(D) Intro to electron correlation methods

(1) Dynamical correlation and configuration interaction (CI)

(2) Many-body perturbation theory (MBPT)

(3) Coupled-cluster methods (CC)

(4) Density functional theory (DFT)

(5) Valence-bond theory (VB)

(6) Extrapolation methods (G2, G3, CBS, focal-point analysis).

(E) Nondynamical correlation and multiconfigurational self-consistent-field (MCSCF)

(F) Comparing the performance of electronic structure theories

V. Selected Special Topics