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

Increments for N, O, Cl and F atoms have been established 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 energ...

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Bibliographic Details
Published inChemical physics letters Vol. 125; no. 2; pp. 149 - 154
Main Authors Ibrahim, Mustafa R., Fataftah, Zacharia A.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 28.03.1986
Elsevier Science
Subjects
Atomic and molecular physics
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Other topics in the theory of the electronic structure of atoms, molecules and their ions
Physics
Total energy
Electronic structure
Additivity rule
Theoretical study
Zero point
Inorganic compound
Organic compounds
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Summary:Increments for N, O, Cl and F atoms have been established 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.
ISSN:0009-2614
1873-4448
DOI:10.1016/0009-2614(86)85093-X