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The harmonic force field of benzene calculated by local density functional theory

✍ Scribed by Attila Bérces; Tom Ziegler

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
541 KB
Volume
203
Category
Article
ISSN
0009-2614

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✦ Synopsis

Density functional (DF) calculations have been carried out on the in-plane harmonic frequencies and valence force field of benzene. The calculated force constants are in excellent qualitative agreement with previous scaled ab initio forcefields. Harmonic frequencies are predicted with an average deviation of 16.7 cm+' ( 1.5%) for the frequencies, not including CH stretching modes. The present study is at variance with a previous DF investigation of Albertazzi and Zerbetto, where the calculated force constant differed considerably from those obtained by scaled ab initio methods.

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