Molecular dynamics and quantum chemical studies on diborane

Turker L.

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


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.