Schedule of Topics


Week Subject Reading assignment/supplemental material
Jan. 22 - 26 Potential energy surfaces
the adiabatic & BO approximations; PES crossings and non-adiabatic effects; characterization of stationary points
Ch. 3, pg. 53 - 57
single state PES's
non-adiabatic effects
recommended (optional) reading:
DBOC: Zobov et al., Chem. Phys. Lett. 260, 381 (1996)
NAC: Woywod et al., J. Chem. Phys. 107, 7282 (1997)
Jan. 29 - Feb. 2 reaction path following; vibrational analysis
Friday: discussion/analysis of Deshmukh et al., J. Phys. Chem. 98, 12535 (1994)
Ch. 14, pg. 316 - 328 
Ch. 13, pg. 309 - 314
Hessian example
Feb. 5 - 9 analytic forms; intermolecular potentials; kinetics from PES's
Papers for Friday discussion:
  C. Peng, P.Y. Ayala, H.B. Schlegel, and M.J. Frisch, J. Comp. Chem. 17, 49 (1996)
  R.S. Grev, C.L. Janssen, and H.F. Schaefer III, J. Chem. Phys. 95, 5128 (1991) 
Feb. 12 - 16 ab initio methods
Hartree-Fock
Ch. 3, pg. 57 - 80; Harmonic analysis prob.
Feb. 21 - 23 correlated methods  Sulfuric acid homework due on 23rd
Feb. 26 - March 2     
March 5 - 9  1-particle basis sets
Pople-style, cc-pVnZ 		 !! outline of semester project !!
March 12 - 16 Discussion of applications
Mon:  Theochem 400, 93 (1997) 
Wed.:  Monday cont'd
Fri:      BSSE: examples
March 19 - 23 Spring Break  
March 26 - 30 Accurate thermochemistry methods 
Handout
For Friday:   J. Phys. Chem. A 105, 1897 (2001)
April 2 - 6 relativistic effects
comments from Monday 
Spin-orbit seminar (2/01)
For Friday: J. Chem. Phys. 102, 2024 (1995)
April 9 - 13 DFT
Papers for Wed. discussion:
a) J. Phys. Chem. A 105, 2936 (2001)
b) Chem. Phys. Lett 316, 160 (2000) [pdf]

Probable for Friday:
a) Phys. Chem. Chem. Phys. 1, 5529 (1999) [pdf]
b) Phys. Chem. Chem. Phys. 2, 2117 (2000) [pdf]
c) J. Phys. Chem. 99, 15837 (1995)
April 16 - 20 adding solvation effects
(continuum models)  
Read Section 16.3 in Jensen.
For Wed. & possibly Fri.:
J. Chem. Phys. 107, 3210 (1997)
J. Phys. Chem. 102, 6706 (1998)
late addition:
J. Phys. Chem. 102, 2449 (1998) 
April 23 - 27 open topics  
Friday: semester project due
get ok for literature paper 
For Friday:
Theor. Chim. Acta 87, 277 (1994)
J. Chem. Phys. 111, 4101 (1999) [NEW]

Further proton affinity calcs:
J. Chem. Phys. 97, 1087 (1992)
April 30 - May 4 QM/QM, QM/MM; polarizabilities 
For Wednesday:
J. Phys. Chem. 100, 19357 (1996) 

For Friday (in order of decreasing importance to Friday's discussion but perhaps of more general interest):
J. Comp. Chem. 11, 82 (1990)
J. Chem. Phys. 96, 6048 (1992)
J. Phys. Chem. 97, 1158 (1993)
J. Chem. Phys. 97, 1138 (1992)
J. Chem. Phys. 98, 3022 (1993)
Chem. Rev. 94, 3 (1994)
May 10 (Thurs.) paper due