Accession Number:

ADA181458

Title:

Theoretical Studies of Solids under Extreme Conditions.

Descriptive Note:

Final technical rept. 1 Dec 82-30 Aug 86,

Corporate Author:

TEXAS UNIV AT ARLINGTON DEPT OF PHYSICS

Personal Author(s):

Report Date:

1987-04-01

Pagination or Media Count:

55.0

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.

Subject Categories:

  • Physical Chemistry

Distribution Statement:

APPROVED FOR PUBLIC RELEASE