## CHED 944 |

A path-integral calculation utilizing an adaptive, kink-based approach is used to study several molecular systems. The molecular systems studied are N_{2}, O_{2}, CO_{2}, and H_{2}O. 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 |