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Coupled cluster calculation of the in-plane harmonic force field of benzene

✍ Scribed by Leonard J. Brenner; Joerg Senekowitsch; Robert E. Wyatt

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
762 KB
Volume
215
Category
Article
ISSN
0009-2614

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✦ Synopsis

The in-plane harmonic force field for benzene has been calculated at the CCSD level of theory using a large COVTZ basis set (318 functions in 234 contractions). The computed harmonic frequencies deviate on average 2.4% from experimental estimates. Comparison with previous theoretical harmonic frequencies and force tields reveals dependencies on basis set size and methodology.

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