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