Generic molecular mechanics as based on local quantum description of molecular electronic structureстатья
Статья опубликована в высокорейтинговом журнале
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Molecular mechanics (MM) is now widely used for modeling potential energy surfaces of large organic molecules. All MM schemes use ad hoc forms for the potential functions and parameters specially adjusted to fit experimental or quantum chemical data. In this work we attempt to deduce a generic MM scheme starting from a local quantum mechanical description of molecular electronic structure. The basis for this derivation is the trial electronic wave function in the form of antisymmetrized product of strictly localized geminals. The MM scheme obtained does not require adjusting any parameters. The quality of numerical estimates obtained by this scheme is analyzed. (C) 2002 Wiley Periodicals, Inc.