Accession Number : ADA336516

Title :   Theoretical Studies of Reaction Surfaces

Descriptive Note : Final rept. 1 Sep 93-31 Aug 97

Corporate Author : IOWA STATE UNIV AMES DEPT OF CHEMISTRY

Personal Author(s) : Gordon, Mark S.

PDF Url : ADA336516

Report Date : 31 AUG 1997

Pagination or Media Count : 19

Abstract : The main goals of this program have been to develop new, more effective methods for performing accurate ab initio electronic structure calculations and to use these methods for the prediction of molecular structure, bonding and reactivity, especially for main group species and reactions of interest to the Air Force. From the theoretical point of view, the principle accomplishments have been extensive development of approaches and codes for performing electronic structure calculations in parallel, continued development of methods for interfacing electronic structure calculations with dynamics, the development of a new model for treating solvation, and the development and implementation of a gridless approach to density functional theory. Applications have ranged from the development of very accurate and extensive potential energy surfaces for A+HB reactions (to interface with the experiments of Neumark and Zare) to the role of catalysts in the hydrosilation reaction and the formation of silsesquioxanes to extensive studies of reactions involved in both main group and transition metal chemical vapor deposition (CVD) to broad-based studies of cage molecules (using our new parallel capabilities) that are potential precursors for new materials, electronic and optical devices, and catalysts.

Descriptors :   *COMPUTER PROGRAMMING, *COMPUTER APPLICATIONS, COMPUTATIONS, PREDICTIONS, CHEMICAL VAPOR DEPOSITION, SURFACES, ELECTRONIC STATES, MOLECULAR STRUCTURE, POTENTIAL ENERGY.

Subject Categories : Physical Chemistry
      Computer Programming and Software

Distribution Statement : APPROVED FOR PUBLIC RELEASE