ACCURATE PREDICTION OF STATIC DIPOLE POLARIZABILITIES WITH MODERATELY SIZED BASIS-SETS - MOLECULES CONTAINING P-BLOCK ATOMS FROM BORON TO IODINE

J DOUGHERTY, Mark Spackman

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Abstract

The development is described of a basis set of moderate size optimized for the computation of the dipole polarizability of reasonably large molecules consisting of hydrogen and p-block elements up to iodine. The mean polarizability, polarizability anisotropy and dipole moment for hydrides of the first four rows of the periodic table, obtained at both the SCF and MP2 levels, are compared with those obtained using the previously developed 6-31G(+sd+sp) basis set, as well as larger basis sets, and with experiment. For the series of diatomic halogens, X2, and the halomethanes, CH3X (X = F, Cl, Br, I), electric properties are obtained in excellent agreement with those resulting from use of larger basis sets, and also with experiment.

Original languageEnglish
Pages (from-to)193-209
Number of pages17
JournalMolecular Physics
Volume82
Issue number1
DOIs
Publication statusPublished - May 1994
Externally publishedYes

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