Vibrational spectra and intramolecular vibrational redistribution in highly excited deuterobromochlorofluoromethane CDBrClF: Experiment and theory

The complete vibrational spectra of CDBrClF, analyzed from the far infrared range (FIR) to the near infrared (NIR), are reported. The results in the fundamental region are compared to ab initio second order Moller-Plesset perturbation theory (MP2) and density functional Becke3-Lee-Yang-Parr (B3LYP) calculations. The experimental overtone spectra are analyzed in terms of effective Hamiltonians involving three and four vibrational degrees of freedom and in terms of vibrational variational calculations on the corresponding ab initio potential energy and dipole moment surfaces.