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   A Feynman dispersion correction: a proof of principle for MNDO  
   
نویسنده Maximilian Kriebel ,Konstantin Weber ,Timothy Clark
منبع journal of molecular modeling - 2018 - دوره : 24 - شماره : 12 - صفحه:0 -0
چکیده    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.
کلیدواژه Dispersion correction ,MNDO ,Feynman dispersion ,MNDO-F
آدرس 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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