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A Model for the Ab Initio Calculation of Some Solvent Effects by Jane Hylton; Ralph E. Christoffersen; George G. Hall is a Physics and Astronomy article available to read on EtoBox.

What is A Model for the Ab Initio Calculation of Some Solvent Effects about?

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.

Who reads A Model for the Ab Initio Calculation of Some Solvent Effects?

Author

Jane Hylton; Ralph E. Christoffersen; George G. Hall

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1974

Language

EN

Field

Physics and Astronomy (Physical Sciences)