Polarizabilities of CO, N-2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions

摘要

The dipole-polarizabilities of CO, N-2, HF, Ne, BH, and CH+ have been investigated using coupled-cluster methods. An extensive basis set study has been carried out and electron correlation effects have been studied employing a hierarchy of coupled-cluster models. Vibrational-averaged electronic polarizabilities as well as the pure vibrational polarizabilities have been calculated based on ab initio energy and property curves. The frequency-dependency of the vibrationally-averaged electronic polarizabilities and vibrational polarizabilities are discussed. The final results are compared with available experimental data. (C) 1998 American Institute of Physics. [References: 62]