A reactive field model near the surface of a liquid

Citation
Av. Tulub et Ea. Kukhtina, A reactive field model near the surface of a liquid, RUSS J PH C, 74(4), 2000, pp. 601-606
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
74
Issue
4
Year of publication
2000
Pages
601 - 606
Database
ISI
SICI code
0036-0244(200004)74:4<601:ARFMNT>2.0.ZU;2-R
Abstract
A reactive field model is considered for the surface layer of a liquid with respect to a molecule adsorbed on this surface. The cavity is assumed to i nclude a plane interface and a hollow having the shape of a spherical segme nt. The electrostatic problem is solved in the continual approximation For finite dielectric susceptibilities of two media to determine the energy of solvation within the framework of the Born-Onsager theory. The electrostati c field of a molecule is described by a system of point charges, which can be set equal to the effective atomic charges found by calculating the elect ronic characteristics of the molecule in the gas phase, Nonuniformity of th e surface becomes important at distances approximately equal to the radius of the spherical segment.