Some remarks on the SCRF theory of solvent effects and the calculation of proton potentials View Full Text


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Article Info

DATE

1978-06

AUTHORS

O. Tapia

ABSTRACT

Some aspects concerning the self-consistent reaction field theory of solvent effects are discussed. In particular, the variational solution to the non-linear Schrödinger equation is considered; a necessary and sufficient constraint to be added to the standard variational procedure is discussed. The exact solution of the non-linear equation is presented within the molecular orbital approach; correlation defaults to the Hartree-Fock like solutions are stated. Some thermodynamical correspondences are established with the magnitudes calculated with the self-consistent reaction field theory. Finally, we have commented upon the proton potentials calculated within this theory. An INDO calculation of a water trimer has been used as an example to discuss different types of proton translocation potentials. More... »

PAGES

157-169

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/bf00547751

DOI

http://dx.doi.org/10.1007/bf00547751

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1022990971


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