Molecular dynamics and quantum chemical studies on diborane

Turker, L

doi:10.1016/s0166-1280(03)00202-1

Molecular dynamics and quantum chemical studies on diborane

Atıf İçin Kopyala

Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.629, ss.279-284, 2003 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 629
Basım Tarihi: 2003
Doi Numarası: 10.1016/s0166-1280(03)00202-1
Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
Sayfa Sayıları: ss.279-284
Orta Doğu Teknik Üniversitesi Adresli: Hayır

Özet

Within the limitations of AMI (restricted Hartree-Fock) type semiempirical quantum chemical calculations, molecular dynamics of B2H6 system at constant temperature conditions was investigated. Adopting the molecular geometry at an elevated temperature certain molecular orbital characteristics of B2H6 were obtained. Also, the vibrational spectrum at the elevated temperature was compared with the corresponding one at T = 0 K. (C) 2003 Elsevier B.V. All rights reserved.