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:
We examine the effects of macroscopic solvation using the self-consistent reaction field technique. On the basis of ab initio, INDO SCF, and INDO/CI calculations we conclude that the introduction of a dielectric media seems to have little effect on calculated geometries. However, the charge distribution is effected: the presence of dielectric media allows greater local charge to develop. The dissociation of hydrogen fluoride is examined. With electron correlation, HF dissociates homolytically in the “gas” phase, but heterolytically in a “solvent” of dielectric constant of 80.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300745
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