Chemistry 332    Molecular Spectroscopy and Statistical Thermodynamics

Instructor:      D. G. Leaist, Office PSC3072, Lab PSC 3020

Email:  dleaist@stfx.ca
Telephone:  867-5372

General Description:  Chemistry 332 introduces the basic applications of quantum theory to atomic and molecular structure. Approximate methods for solving Schrödinger’s are discussed, emphasizing energy levels, spin and their relation to selection rules and rotational, vibrational and electronic spectroscopy. In the second part of the course, quantum and statistical theory are combined to introduce statistical thermodynamics. Applications to systems of chemical interest are presented, including the molecular interpretation of thermodynamic quantities, such as the internal energy, entropy, heat capacity and equilibrium constants for chemical reactions. Prerequisite:  Chemistry 331.









           

Assignments:    Five problem sets will be assigned to cover the course material.

Course Mark:  






              Course Outline

1. Hydrogen-Like Atoms:  Wave functions, probability densities, orbital angular momentum, and electron spin. Spectra of
   hydrogen-like atoms. Magnetic effects.

2. Multi-Electron Atoms:  The quantum mechanical treatment of the helium atom. The variational theorem and approximate
   methods for solving Schrödinger’s equation. Hartree-Fock self-consistent field method. Pauli exclusion principle and
   the Aufbau construction of the periodic table of elements. Ionization energy and electron affinity. Introduction to atomic
   spectroscopy. Term symbols.

3. Molecular Structure: The hydrogen molecule and hydrogen molecule ion. The Born-Oppenheimer approximation. Molecular
   orbital description and electronic configuration of diatomic molecules. Electronic structure of polyatomic molecules.
   Dipole moments and intermolecular forces.

4. Rotational and Vibrational Spectroscopy. Spectra of diatomic molecules. Introduction to the rotational and vibration of
   polyatomic molecules. Raman and Fourier transform spectroscopy.

5. Electronic Spectroscopy of Molecules. Molecular energy levels and selection rules. Electronic absorption spectra of diatomic
   molecules. The Franck-Condon principle. Measurement of dissociation energies. Introduction to the electronic spectra of
   polyatomic molecules. Fluorescence and phosphorescence. Lasers.

6. Introduction to the Concepts Statistical Mechanics: Brief review of classical thermodynamic energy and entropy. The
   Boltzmann distribution over accessible energy levels. Partition functions and the molecular interpretation of the energy
   and entropy.

7. Applications of Statistical Thermodynamics: Translational, rotational, vibrational and electronic contributions to the
   thermodynamic properties of ideal gases. Equilibrium constants for ideal gas reactions. Fluctuations in thermodynamic
   quantities.
Final Exam
40%
Midterm Exam
30%
Labs
20%
Problem Sets
10%


Text:
None required. Lecture, tutorial and laboratory notes will be provided.
Lectures:
Three per week.
Tutorials:
Six three-hour tutorials.
Labs:
Four laboratory periods.
1) Semiconductors, Thermistors, and Energy Levels
2) Lasers and Light Scattering                               
3) Analysis of High Resolution Rotational-Vibrational Spectra
4) Computer Simulation of Molecular Dynamics