title: Density functional theory study on fundamental vibrational spectra of disilyl iodide and its isotopomer.
abstract: Density function theory calculations using B3' exchange functional and LYP' correlation functionals (B3LYP) with the 3-21G** basis set were carried out to study the molecular structure and fundamental vibrational frequencies of Si2H5Br, Si2H5I and their isotopomers. One scale factor used to scale Si-H(D) force constants for Si2H5Br is transferred from Si2H5Br to Si2H5I. Other scale factors of force constants for Si2H5I and Si2D5I are determined by a least-squares fitting to experimental vibrational frequencies. The predictions of fundamental vibrational frequencies for Si2H5I and its isotopomer are given. The scaled DFT force fields using B3LYP/3-21G** reproduced the observed fundamental vibrational frequencies of Si2H5I and its deuterium isotopomer with a mean absolute deviation of 6 cm(-1). Reassignment of some fundamental vibrational modes of Si2H5I and its isotopomer is discussed.
authors.affiliation: Department of Chemistry, Sichuan University, Chengdu, People's Republic of China.
authors.forename: X
authors.initials: X
authors.lastname: Xu
authors.forename: D
authors.initials: D
authors.lastname: Xie
authors.forename: Y
authors.initials: Y
authors.lastname: Xue
authors.forename: G
authors.initials: G
authors.lastname: Yan
mesh_terms: D012821:Silanes / Q000737:chemistry*; D013055:Spectrophotometry, Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*
chemical_list: D012821:Silanes; C411143:disilyl iodide; C411144:monobromodisilane