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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Tapia, O., Goscinski, O.: Mol. Phys. 29, 1653 (1975)
Tapia, O., Sussman, F., Poulain, E.: J. Theoret. Biol. (1977) to be published
Tapia, O., Poulain, E., Sussman, F.: Chem. Phys. Letters 33, 65 (1975)
Tapia, O., Poulain, E.: Intern. J. Quantum Chem. 11, 473 (1977)
Tapia, O., Sanhueza, E.: to be published.
Harris, F. E.: J. Chem. Phys. 48, 4027 (1968)
Löwdin, P. O.: Advan. Chem. Phys. 14, 283 (1969)
Pople, J. A., Beveridge, D. L.: Approximate molecular orbital theory. New York. McGraw-Hill 1970
Daudel, R.: The fundamentals of theoretical chemistry. Oxford: Pergamon Press 1968
Ortega, J. M., Rheinboldt: in: Iterative solution of non-linear equation in several variables. New York: Academic Press 1970
Rinaldi, D., Rivail, J. L.: Theoret. Chim. Acta (Berl.) 32, 57 (1973)
Yomosa, S.: J. Phys. Soc. Japan 36, 1655 (1974)
Jug, K.: Theoret. Chim. Acta (Berl.) 14, 91 (1969)
Simonetta, M., Gavezzotti: Struct. Bonding 27, 1 (1976)
Karlsson, E.: Intern. J. Quantum Chem. 4, 127 (1970)
Sanhueza, E., Trsic, M., Tapia, O.: to be published
Sinanoğlu, O.: Modern quantum chemistry, Sinanoğlu, O. ed., part 2, p. 221. New York: Academic Press 1965
Kitaura, K., Morokuma, K.: Intern. J. Quantum Chem. 10, 325 (1976)
Linder, B.: Advan. Chem. Phys. 12, 225 (1967)
Landau, L. D., Lifshitz, E. M.: Electrodynamics of continuous media, Chapt. 2. Oxford, Pergamon Press 1960
Marcus, R. A.: Faraday Symp. Chem. Soc. 10, 60 (1975)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Tapia, O. Some remarks on the SCRF theory of solvent effects and the calculation of proton potentials. Theoret. Chim. Acta 47, 157–169 (1978). https://doi.org/10.1007/BF00547751
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00547751