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) : Gordon, Mark S


Full Text : https://apps.dtic.mil/dtic/tr/fulltext/u2/a563643.pdf


Report Date : 13 Jan 2012


Pagination or Media Count : 8


Abstract : Great progress was made in both theory/code development and in a variety of applications that are important to the Air Force. The theory/code 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.


Descriptors :   *QUANTUM CHEMISTRY , CONDENSATION , GROUP IV COMPOUNDS , SPECTROSCOPY , THEORY


Subject Categories : Physical Chemistry


Distribution Statement : APPROVED FOR PUBLIC RELEASE