Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors and vibrational contributions

Ove Christiansen
Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany
Christof Hättig
Department of Chemistry, Århus University, DK-8000 Århus C, Denmark
Jürgen Gauss
Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz, Germany

J. Chem. Phys. 109, 4745-4757 (1998).
(Received 7 April 1998; accepted 16 June 1998)

The dipole-polarizabilities of CO, N2, 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 hierachy 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.


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