POLARIZABILITIES OF CO, N-2, HF, NE, BH, AND CH-INITIO CALCULATIONS -SYSTEMATIC STUDIES OF ELECTRON CORRELATION, BASIS-SET ERRORS, AND VIBRATIONAL CONTRIBUTIONS( FROM AB)

The dipole-polarizabilities of CO, N-2, HF, Ne, BH, and CH+ have been investigated using coupled-cluster methods. An extensive basis set stu dy has been carried out and electron correlation effects have been stu died employing a hierarchy of coupled-cluster models. Vibrational-aver aged electronic polarizabilities as well as the pure vibrational polar izabilities have been calculated based on ab initio energy and propert y curves. The frequency-dependency of the vibrationally-averaged elect ronic polarizabilities and vibrational polarizabilities are discussed. The final results are compared with available experimental data. (C) 1998 American Institute of Physics.