Theoretical Studies of Solids under Extreme Conditions.
Final technical rept. 1 Dec 82-30 Aug 86,
TEXAS UNIV AT ARLINGTON DEPT OF PHYSICS
Pagination or Media Count:
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.
- Physical Chemistry