Semiempirical estimations of environment effects on molecular systems within extended reaction field method

摘要

The theory of dielectric medium effect upon electronic structure of molecules has been elaborated at semiempirical level of the extended reaction field (ERF) model. The model is characterized by allowance for electronic (optic) and orientational polarizations concur- rently. These are incorporated into effective molecular hamiltonian H~ERF in quite differ- ent ways. This leads to a nonlinear Schrodinger equation determining many-electron states of the molecule immersed in a continuous medium. The proposed semiempirical approxima- tion to H~ERF allows to circumvent certain difficulties intrinsic in the prior presentation of the model.