Accession Number:

ADA563643

Title:

Theoretical Studies of Group IVA and Group IVB Chemistry

Descriptive Note:

Final rept. 1 Oct 2008-30 Sep 2011

Corporate Author:

IOWA STATE UNIV AMES DEPT OF CHEMISTRY

Personal Author(s):

Report Date:

2012-01-13

Pagination or Media Count:

8.0

Abstract:

Great progress was made in both theorycode development and in a variety of applications that are important to the Air Force. The theorycode developments include advances in ab initio quantum chemistry and dynamics, in the development of the effective fragment potential method for the study of the complete range of intermolecular interactions, in spectroscopy in both the gas and condensed phases, and in the development of novel computational approaches. The latter include massively parallel algorithms and the introduction of many of the most time-consuming electronic structure methods for graphical processor hardware. More than 30 publications have resulted from this work.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE