Abstract
An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously developed model. The method is developed in the approximation of the local relationship D = ɛ(r)E between the displacement vectors D and the electric field intensity E.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. V. Basilevsky, F. V. Grigoriev, and O. Yu. Kupervasser, J. Phys. Chem. B 114, 16427 (2010).
M. V. Basilevsky, F. V. Grigoriev, E. A. Nikitina, and J. Leszczynski, J. Phys. Chem. B 114, 2457 (2010).
J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1984).
B. Klamt and S. Schuurmann, J. Chem. Soc., Perkin Trans. 2, 779 (1993).
M. L. Connolly, J. Appl. Crystallogr. 16, 548 (1983).
M. Totrov and R. Abagyan, J. Struct. Biol. 116, 138 (1996).
Y. N. Vorobjev and J. Hermans, Biophys. J. 73, 722 (1997).
W. Im, D. Beglov, and B. Roux, Comput. Phys. Commun. 111, 59 (1998).
M. A. Vorotintsev and A. A. Kornyshev, Electrostatics of Media with the Spatial Dispersion (Nauka, Moscow, 1993) [in Russian].
Y. Kharkats, A. A. Kornyshev, and M. A. Vorotyntsev, J. Chem. Soc., Faraday Trans. 2 72, 361 (1976).
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, K. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gompers, R. E. Sratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, A. D. Daniels, O. Farkas, A. D. Rabuck, K. Raghavachari, and J. V. Ortiz, Gaussian 03, Rev. B.03 (Gaussian Inc., Pittsburgh, PA, 2003).
W. L. Jorgensen, J. P. Ulmschneider, and J. Tirado-Rivers, J. Phys. Chem. B 108, 16264 (2004).
G. E. Chudinov, D. V. Napolov, and M. V. Basilevsky, Chem. Phys. 160, 41 (1992).
Author information
Authors and Affiliations
Corresponding author
Additional information
Original Russian Text © F.V. Grigoriev, O.Yu. Kupervasser, I.P. Kikot’, 2011, published in Khimicheskaya Fizika, 2011, Vol. 30, No. 12, pp. 76–82.
Rights and permissions
About this article
Cite this article
Grigoriev, F.V., Kupervasser, O.Y. & Kikot’, I.P. An iterative method for calculating the polar component of the molecular solvation Gibbs energy under a smooth change in the dielectric permittivity of a solution. Russ. J. Phys. Chem. B 5, 1038–1044 (2011). https://doi.org/10.1134/S1990793111060224
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S1990793111060224