Molecular dynamics and quantum chemical studies on diborane


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, cilt.629, ss.279-284, 2003 (SCI İndekslerine Giren Dergi) identifier identifier

  • 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
  • Sayfa Sayıları: ss.279-284

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.