Molecular dynamics and quantum chemical studies on nitroglycerine
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.680, pp.53-57, 2004 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 680
- Publication Date: 2004
- Doi Number: 10.1016/j.theochem.2004.04.039
- Journal Name: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Page Numbers: pp.53-57
- Keywords: nitroglycerine, molecular dynamics, constant temperature dynamics, explosives, nitro compounds
- Middle East Technical University Affiliated: No
Abstract
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.