ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A variant of the interaction energy decomposition scheme proposed by Morokuma which gives more emphasis to polarized MOS is presented and tested on complexes of amines with Li+, BH3, and SO2. A more systematic utilization of polarized MOS (i.e., of orbitals of the interacting molecules computed with the SCF formalism in the Coulombic field of the other molecular components of the system) is adopted, and the connection of this decomposition of the supermolecule interaction energy with perturbation approaches utilizing such polarized MOS is discussed.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560240304
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