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Estimation of zero-point energies of compounds containing N, O, Cl and F atoms

✍ Scribed by Mustafa R. Ibrahim; Zacharia A. Fataftah

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 509 KB
Volume: 125
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)85093-x

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✦ Synopsis

Increments for N, 0, Cl and F atoms have been estabhshed and incorporated in the Schulman-Disch empirical formula for hydrocarbons to calculate the zero-point energies of organic and inorganic molecules containing these atoms. The correlation between the calculated and the reported zero-point energies for 102 molecules examined seems good, except for hexafluorobenzene. The rms deviation for all of these molecules is 1.28 kcal/mol, and 1.19 kcal/mol if hexafluorobenzene is neglected.

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