화학공학소재연구정보센터
Journal of Chemical Physics, Vol.111, No.7, 3042-3050, 1999
Effects of vibration on the polarizability and the first and second hyperpolarizabilities of HF, HCl, and HBr
We report calculations, using electron uncorrelated and correlated wave functions, of the electronic and vibrational properties which pertain to certain nonlinear optical properties for HF, HCl, and HBr. Our main focus is on vibrational effects (zero-point-vibrational averaging and pure vibration). Analysis of the results obtained at various levels of approximation indicates that first-order perturbation theory is generally adequate for finding the zero-point-vibrational-averaging corrections for these molecules and that complete second-order perturbation theory nearly always gives reliable results for the pure vibrational corrections. Attention is drawn to some differences with previously published results for these properties.