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A Feynman dispersion correction: a proof of principle for MNDO
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نویسنده
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Maximilian Kriebel ,Konstantin Weber ,Timothy Clark
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منبع
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journal of molecular modeling - 2018 - دوره : 24 - شماره : 12 - صفحه:0 -0
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چکیده
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a dispersion correction is introduced and tested for mndo. the shift in electron density caused by the interaction between oscillating dipoles in the london picture of dispersion is mimicked by adding a small r−7-dependent attractive nucleus–electron potential to the core hamiltonian. this potential results in a shift in electron density similar to that used by feynman to explain dispersion. the resulting parameterized self-consistent and inherently multicenter treatment (mndo-f) gives good results for chno compounds that do not exhibit hydrogen bonds, which mndo cannot reproduce. this “feynman” dispersion correction is also applicable to hartree–fock and density functional theory.
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کلیدواژه
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Dispersion correction ,MNDO ,Feynman dispersion ,MNDO-F
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آدرس
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Friedrich-Alexander-Universität Erlangen-Nürnberg, Department Chemie und Pharmazie, Germany, Friedrich-Alexander-Universität Erlangen-Nürnberg, Department Chemie und Pharmazie, Germany, Friedrich-Alexander-Universität Erlangen-Nürnberg, Department Chemie und Pharmazie, Germany
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Authors
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