Molecular dynamics and quantum chemical studies on nitroglycerine

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.680, ss.53-57, 2004 (SCI-Expanded) identifier identifier

  • 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.