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

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.

View Article PDF (access restricted to domain theochem.rub.de)

Back to the list of Publications by the Quantum Chemistry (Hättig) Group