Bond and inner shell interaction coefficients for hydrocarbons |
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Authors: | Jonathan A. Yoffe |
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Affiliation: | (1) Department of Mathematics, University of Nottingham, NG7 2RD University Park, Nottingham, England |
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Abstract: | Molecular interactions may be broken up into the interaction of bonds and inner shells. Results for bond and inner shell interaction coefficients for pairwise additive termsC6,C8,C10 andd4 are given, as well as the non-(pairwise) additive coefficient 3. Simple combination rules may be used to estimate these terms with good results. Parameters should be applicable to macromolecules. |
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Keywords: | Bond and inner shell interactions Hydrocarbons Combination rules |
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