Theoretical Studies of Reaction Surfaces
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.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 31, 1997
- Accession Number
- ADA336516
Entities
People
- Mark S. Gordon
Organizations
- Iowa State University