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Generic molecular mechanics as based on local quantum description of molecular electronic structure
Author(s) -
Tokmachev A. M.,
Tchougréeff A. L.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10178
Subject(s) - electronic structure , wave function , work (physics) , quantum , molecular dynamics , scheme (mathematics) , statistical physics , molecule , quantum chemistry , basis (linear algebra) , molecular mechanics , quantum chemical , quantum mechanics , chemistry , computational chemistry , physics , mathematics , mathematical analysis , supramolecular chemistry , geometry
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. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2002