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) : Fry,John L

PDF Url : ADA181458

Report Date : Apr 1987

Pagination or Media Count : 55

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.

Descriptors :   *NITROSAMINES, *SOLIDS, ELECTRONICS, MOLECULAR ORBITALS, NONPLANAR, PLANAR STRUCTURES, THEORY

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE