MOLECULAR SPECTROSCOPY
SPRING SEMESTER 2007
Syllabus
Instructor: Dr. Alexander I. Boldyrev
Website: http://boldyrev.usu.edu
Office: ML 369
Email: boldyrev@cc.usu.edu
Phone: 435.797.1630
Lectures: MWF 10:30 am - 11:30 am
Location: ML 151
Office hours: MW any time
I will be happy to make appointments with anyone who has unavoidable conflicts at these times. The best way to contact me outside office hours is by email.
The last day to add this class is the January 29. Attending this class beyond that date without being officially registered will not be approved by the Dean's Office.
The last day to submit a Petition for Late Drop Form is March 30, 2007.
In accordance with the Americans with Disabilities Act, reasonable accommodation will be provided for all persons with disabilities in order to ensure equal participation in this course.
Text: Molecular Spectroscopy (1-st edition) by Jeanne L. McHale and Quantum Chemistry (5-th edition) by Ira N. Levine.
I will make reading assignments from the textbooks. You are responsible for all material in these assignments even if it isn't covered in lecture.
Course content: Approximately the first 3 weeks of Chemistry 6020 will be devoted to molecular symmetry (Quantum Chemistry (5-th edition) by Ira N. Levine. Chapter 12). The following topics will be covered:
Symmetry Elements and Operations
Symmetry Point Groups
Matrix Representations of Molecular Symmetry
Character Tables, Irreduciable Representations
Symmetry of Molecular Vibrations
Symmetry of Molecular Orbitals
The next 3 weeks will be devoted to one-electron approximation and to electron correlation (Quantum Chemistry (5-th edition) by Ira N. Levine. Chapter 15). The following topics will be covered:
Schrodinger Equation
The Born-Oppenheimer Approximation
The Hartree-Fock Method
Molecular Orbital and Electron Density
Basis Functions
Koopman's Theorem
Population Analisis
Configuration Interaction
Moller-Plesset Perturbation Theory
The Coupled-Cluster Method
The next 3 weeks will be devoted to rotational spectroscopy (Molecular Spectroscopy (1-st edition) by Jeanne L. McHale). The following topics will be covered:
Energy Levels of Free Rigid Rotors
Diatomic Rotations
Polyatomic Rotations
Angular Momentum Coupling in Non- 1&sum Electronic States
Nuclear Statistics and J States of Homonuclear Diatomics
Rotational Absorption and Emission Spectroscopy
Rotational Raman Spectroscopy
Corrections to the Rigid-Rotator Approximation
Internal Rotation
The next 3 weeks will be devoted to vibrational spectroscopy of diatomics (Molecular Spectroscopy (1-st edition) by Jeanne L. McHale). The following topics will be covered:
The Born-Oppenheimer Approximation and Its Consequences
The Harmonic Oscillator Model
Selection Rules for Vibrational Transitions
Infrared Spectroscopy
Raman Spectroscopy
Beyond the Rigid Rotor - Harmonic Oscillator Approximation
Perturbation Theory of Vibration-Rotation Energy
The Morse Oscillator and Other Anharmonic Potentials
Normal Modes of Vibration
Classical Equations of Motion for Normal Modes
Normal Modes of a Linear Triatomic Molecule
The Wilson F and G Matrices
Group Theoretical Treatment of Vibrations
Finding the Symmetries of Normal Modes
Symmetries of Vibrational Wavefunctions
Rotational Structure
Anharmonicity
Selection Rules at Work: Benzene
Diatomic Molecules: Electronic States and Selection Rules
Molecular Orbitals and Electronic Configurations
Term Symbols for Diatomics
Selection Rules
Examples of Selection Rules at Work: O2 and I2
Vibrational Structure in Electronic Spectra of Diatomics
Polyatomic Molecules: Electronic States and Selection Rules
Molecular Orbitals and Electronic States of H2O
Franck-Condon Progressions in Electronic Spectra of Polyatomics
Benzene: Electronic Spectra and Vibronic Activity of Nontotally Symmetric Modes
Grading: After every section there will be a test (50 pts.) including the final exam (100 pts.).
Final grades will be computed with an A, A- >90%, a B+, B, B- > 80% and a C+, C, C- >70%. These cutoffs may be revised slightly downwards.