Theoretical Studies of Solids under Extreme Conditions.
Abstract
The electronic structure of the molecules nitroamine and nitrosamine have been investigated by using ab initio molecular orbital methods. Double-zeta basis sets have been used. Both planar and non-planar geometries have been considered and complete geometry optimizations have been performed. The results obtained are compared with previous semi-empirical and ab initio studies.
Document Details
- Document Type
- Technical Report
- Publication Date
- Apr 01, 1987
- Accession Number
- ADA181458
Entities
People
- John L. Fry
Organizations
- University of Texas at Arlington