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• W2316582511 abstract "Two types of theoretical models of simplified valence force fields for benzenoid hydrocarbons are proposed, and normal coordinate calculations are performed for benzene, naphthalene and anthracene on these models. The molecular orbital theory on force constants presented by Coulson and Longuet-Higgins is found to be of great significance in determining aromatic force fields. An alternative method of classifying CC stretching cross terms on the basis of topological considerations also gives unexpectedly successful results. A systematic choice of potential functions not only dramatically improves the least-squares fit of the calculated frequencies to the known experimental results but also considerably increases the transferability of the potential parameters." @default.
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• W2316582511 date "1978-08-01" @default.
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• W2316582511 title "Normal coordinate calculations of benzenoid hydrocarbons" @default.
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• W2316582511 doi "https://doi.org/10.1016/0022-2852(78)90124-8" @default.
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