Chemistry of Silicon and Related Elements and High Energy Density.
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
Document Details
- Document Type
- Technical Report
- Publication Date
- Jun 30, 1995
- Accession Number
- ADA302145
Entities
People
- Mark S. Gordon
Organizations
- Iowa State University