Accession Number : ADA288458

Title :   AASERT93 THEORETICAL STUDIES OF REACTION SURFACES.

Descriptive Note : Annual rept. 1 Sep 93-31 Aug 94,

Corporate Author : IOWA STATE UNIV AMES DEPT OF CHEMISTRY

Personal Author(s) : Gordon, Mark S.

PDF Url : ADA288458

Report Date : 31 AUG 1994

Pagination or Media Count : 26

Abstract : The main goals in the previous grant period 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, initial studies of the possibility of splicing together different levels of electronic structure theory, and the development of a new model for treating solvation. Applications have ranged from the development of very accurate and extensive potential energy surfaces for A +HB reactions (to interface with the experiments) to the role of catalysts in the hydrosilation reaction 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. A new area that we have entered into is a series of systematic calculations on transition metal (TM) -main group (MG) compounds and their roles and catalysts and in such important area as CVD.

Descriptors :   *REACTIVITIES, *MOLECULAR STRUCTURE, *SURFACE CHEMISTRY, *SILICON COMPOUNDS, COMPUTER PROGRAMS, COMPLEX COMPOUNDS, PREDICTIONS, REACTION KINETICS, CHEMICAL DISSOCIATION, MOLECULAR STATES, PRECURSORS, PARALLEL PROCESSING, CHEMICAL VAPOR DEPOSITION, CHEMICAL BONDS, SOLUTES, CATALYSTS, POTENTIAL ENERGY, SOLVATION, TRANSITION METAL COMPOUNDS, MOLECULAR ISOMERISM, WAVE FUNCTIONS, MOLECULAR ASSOCIATION.

Subject Categories : Physical Chemistry
      Atomic and Molecular Physics and Spectroscopy
      Computer Programming and Software

Distribution Statement : APPROVED FOR PUBLIC RELEASE