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A model for the ab initio calculation of some solvent effects

✍ Scribed by Jane Hylton; Ralph E. Christoffersen; George G. Hall

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
324 KB
Volume
24
Category
Article
ISSN
0009-2614

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✦ Synopsis

A theory of solvent-solute interactions is presented. in which a classical model due to Kirkwood is used to derive ;u) expression for the potential affecting a molecule due to a solvent. From this the quantum mechanical hamiltonian for the molecule in the presence of the solvent can be deduced, and a variational minimization of the total energy of the system leads to an ah initio scheme which includes solvent effects. The salvation energy of He in Ccl, is reported as an illustration of the method.

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