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Computation of the polarizability of anthracene

✍ Scribed by Juan J. Perez; Hugo O. Villar

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 355 KB
Volume: 188
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)80874-b

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✦ Synopsis

The purpose of this study is the calculation of the electric polarizability tensor for anthracene at the SCF level. The finite-field method and Dunning's 9s5p basis set augmented with one set of polarization functions were used. To provide an estimate of the accuracy of the results presented, the polarizability of benzene was evaluated in parallel using the same techniques and basis set. A comparison of these results with previous experimental and theoretical results for both benzene and anthracene is presented. The inclusion of a second polarization function to Dunning's set significantly increases the accuracy of the results. The values obtained are in good agreement with the most recent experimental determinations.

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