ANISOTROPIC MOLECULAR POLARIZABILITIES, DIPOLE-MOMENTS, AND QUADRUPOLE-MOMENTS OF (CH2)2X, (CH3)2X, AND C4H4X (X = O, S, SE) - COMPARISON OF EXPERIMENTAL RESULTS AND ABINITIO CALCULATIONS

MH COONAN, IE CRAVEN, MR HESLING, GLD RITCHIE, Mark Spackman

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Abstract

Measurements of the temperature dependence of the Cotton-Mouton effects, together with the Rayleigh depolarization ratios and mean polarizabilities, of species in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S) are reported and analyzed to yield optical-frequency (632.8 nm) principal polarizabilities of the relevant molecules. In addition, the previously developed 6(31G (+sd+sp) basis set is used to obtain SCF and MP2-level mean and anisotropic polarizabilities and also dipole and quadrupole moments for all nine molecules in the series (CH2)2X, (CH3)2X, and C4H4X (X = O, S, Se). The results elucidate the electronic charge distributions in these molecules.

Original languageEnglish
Pages (from-to)7301-7307
Number of pages7
JournalJournal of Physical Chemistry
Volume96
Issue number18
DOIs
Publication statusPublished - 3 Sep 1992
Externally publishedYes

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