Molecular structure and vibrational Raman and infrared spectra of bromochlorofluoromethane and its silicon and germanium analogs: quantum-mechanical DFT and MP2 calculations

DFT(B3LYP) and MP2 calculations with the 6-311G(2d, 2p)-type basis set have been carried out for the prediction of molecular parameters (bond distance s, bond angles, rotational constants, and dipole moments) and vibrational R aman and infrared spectra (harmonic wavenumbers, absolute intensities, Rama n scattering activities, and depolarization ratios) of bromochlorofluoromet hane (HCBrClF) and its silicon and germanium analogs (HSiBrClF and HGeBrClF ). The predicted geometry and vibrational Raman and inftared spectra of HCB rClF agree well with the available experimental data for this molecule and their deuterated derivatives. This agreement allows one to believe that the predicted molecular parameters and vibrational spectra of HSiBrClF, HGeBrC lF, and their deuterated derivatives will guide their future experimental s tudies. (C) 2000 Elsevier Science B.V. All rights reserved.