Molecular dynamics and quantum chemical studies on nitroglycerine
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.680, ss.53-57, 2004 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 680
- Basım Tarihi: 2004
- Doi Numarası: 10.1016/j.theochem.2004.04.039
- Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.53-57
- Anahtar Kelimeler: nitroglycerine, molecular dynamics, constant temperature dynamics, explosives, nitro compounds
- Orta Doğu Teknik Üniversitesi Adresli: Hayır
Özet
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.