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Approximation of harmonic covariance functions on the sphere by non-harmonic locally supported functions

✍ Scribed by G. Moreaux; C. C. Tscherning; F. Sanso


Publisher
Springer-Verlag
Year
1999
Tongue
English
Weight
249 KB
Volume
73
Category
Article
ISSN
1432-1394

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The harmonic force field of benzene calc
✍ Attila BΓ©rces; Tom Ziegler πŸ“‚ Article πŸ“… 1993 πŸ› Elsevier Science 🌐 English βš– 541 KB

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 dev