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Unit I: Overview, Mathematical Introduction
- (A) Introduction to quantum mechanics:
Scope and applicability of quantum mechanics
The Schrödinger equation
- (B) History of quantum mechanics
- (C) Linear vector spaces:
Definitions
Inner products
Dual spaces and Dirac notation
- (C) Operators:
Basic operator rules
Classes of operators: linear, hermitian, unitary, etc.
Commutators
- (D) Postulates
- (E) Simple problems: particle in a box (1D and 3D), free particle
Unit II: Fundamentals
- (A) Harmonic oscillator
Vibrational (IR) spectroscopy, anharmonicity, group theory
- (B) Heisenberg uncertainty relations
- (C) Angular momentum:
Commutation rules
Spherical harmonics
Ladder operators
Rigid rotor: a model for rotational (microwave) spectroscopy
- (D) The Hydrogen atom and its electronic spectrum
Unit III: Approximate Methods
- (A) Variational method:
Variational theorem
Equivalence of Raleigh-Ritz procedure and diagonalization
- (B) Time-independent perturbation theory
Unit IV: Advanced Fundamentals
- (A) Spin and ESR spectroscopy
- (B) Degenerate perturbation theory and the Stark effect in H atom
- (C) Time-dependent perturbation theory and the interaction of
light with matter
Unit V: Electronic Structure and Spectroscopy
- (A) The molecular Hamiltonian:
Born-Oppenheimer approximation
- (B) Separation into electronic, vibrational, rotational terms
- (C) Introduction to Hartree-Fock theory:
Two-electron problem
Hartree products
Antisymmetry and Slater determinants
Generalization to -electrons
Self-consistent-field
- (D) Introduction to correlated methods
- (E) Electronic structure of atoms
- (F) Electronic structure of diatomics
- (G) Electronic structure of polyatomics:
Walsh's rules
- (H) Rovibronic spectroscopy and the Franck-Condon approximation
Next: Required Textbook
Up: CHEM6472
Previous: Requirements and Grading Scheme
David Sherrill
2002-08-19