Accession Number : ADA302145

Title :   Chemistry of Silicon and Related Elements and High Energy Density.

Descriptive Note : Final rept. 1 Jan 93-30 Jun 95,

Corporate Author : IOWA STATE UNIV AMES DEPT OF CHEMISTRY

Personal Author(s) : Gordon, Mark S.

PDF Url : ADA302145

Report Date : 30 JUN 1995

Pagination or Media Count : 27

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 of Neumark and Zare) 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 reactions, with particular emphasis on their roles as catalysts and in such important areas as CVD. jg p3

Descriptors :   *HIGH ENERGY, *CHEMISTRY, *SILICON, *HIGH DENSITY, *CHEMICAL ELEMENTS, ELECTRONICS, OPTICAL EQUIPMENT, AIR FORCE, TRANSITION METALS, COMPUTATIONS, PREDICTIONS, MODELS, DYNAMICS, PRECURSORS, ELECTRONIC EQUIPMENT, REACTIVITIES, SURFACES, CATALYSTS, MOLECULAR STRUCTURE, PARALLEL ORIENTATION, POTENTIAL ENERGY, SOLVATION.

Subject Categories : Inorganic Chemistry
      Physical Chemistry
      Quantum Theory and Relativity

Distribution Statement : APPROVED FOR PUBLIC RELEASE