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The mechanical strength of a covalent bond calculated by density functional theory

✍ Scribed by Beyer, Martin K.


Book ID
120395954
Publisher
American Institute of Physics
Year
2000
Tongue
English
Weight
421 KB
Volume
112
Category
Article
ISSN
0021-9606

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The harmonic force field of benzene calc
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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