Molecular dynamics and quantum chemical studies on diborane


Turker L.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, vol.629, pp.279-284, 2003 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 629
  • Publication Date: 2003
  • Doi Number: 10.1016/s0166-1280(03)00202-1
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
  • Page Numbers: pp.279-284

Abstract

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.