JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.680, pp.53-57, 2004 (Journal Indexed in SCI)
Article / Article
Title of Journal :
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
nitroglycerine, molecular dynamics, constant temperature dynamics, explosives, nitro compounds
A constant temperature molecular dynamics study has been performed on PM3 (RHF) geometry optimized nitroglycerine molecule. The dynamics was carried out by using MM + method at 550 K which is above the explosion point of nitroglycerine. Some molecular orbital characteristics of nitroglycerine at elevated temperatures were computed. (C) 2004 Elsevier B.V. All rights reserved.