Application of a kink-based path integral formulation to molecular systems

CHED 944

Shawn L. Wilkinson, swilki4@lsu.edu and Randall W. Hall, rhall@lsu.edu. Department of Chemistry, Louisiana State University, 232 Choppin Hall, Baton Rouge, LA 70803
A path-integral calculation utilizing an adaptive, kink-based approach is used to study several molecular systems. The molecular systems studied are N2, O2, CO2, and H2O. The basis sets of a previous study have been expanded to further compare the electronic and geometric degrees of freedom with density functional theory (DFT) and second-order Moller-Plesset (MP2) calculations. A comparison shows close agreement of degrees of freedom with DFT and MP2.
 

Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster

Division of Chemical Education

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008