首页 | 本学科首页   官方微博 | 高级检索  
     


Theoretical basis of the empirical reaction field approximations through continuum model
Authors:Raymond Constanciel
Affiliation:(1) Laboratoire de Dynamique des Interactions Moléculaires du CNRS ER no. 271, Université P et M Curie, 4 Place Jussieu, F-75230 Paris Cedex 05
Abstract:We derive from exact integral equations of classical electrostatics some approximate expressions of the interaction energy of a point charge distribution with a dielectric medium. We show how they can be used for computing the wave functions of solvated species imbedded in cavities formed by interlocking spheres in a polarizable continuum. We discuss the relation between these formulae and the ones proposed earlier on empirical basis and we especially emphasize the improvement that they bring out.
Keywords:Reaction field theory  Continuum model  Solvaton and desolvaton effects
本文献已被 SpringerLink 等数据库收录!
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号