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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 31, 1976 - Issue 3
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Original Articles

PNO-CI and PNO-CEPA studies of electron correlation effects

V. Static dipole polarizabilities of small molecules

Hans-Joachim Werner Institut für Physikalische Chemie, Johannes Gutenberg-Universität, Mainz, Germany
&
Wilfried Meyer Institut für Physikalische Chemie, Johannes Gutenberg-Universität, Mainz, Germany
Pages 855-872 | Received 14 Aug 1975, Published online: 23 Aug 2006
 
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Abstract

Dipole moments and static dipole polarizabilities are calculated for neon and the molecules HF, H2O, NH3, CH4 and CO from SCF and correlated wavefunctions.

The construction of appropriate gaussian-type basis sets is discussed and the convergence of the correlation contributions to the polarizability is analysed. The effect of vibrational averaging is also investigated. The polarizabilities as obtained from the coupled electron pair approximation (CEPA) with the most extended basis sets differ from experimental values by less than 1·5 per cent in all cases. The calculated polarizability anisotropies appear to be correct to about 5–15 per cent. The correlation contributions to the polarizabilities are found to vary from 3 to 12 per cent.

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