Environment effects on the solute electrton-correlation energy, screening

✍ Scribed by Antonio Raudino

• Publisher: Elsevier Science
• Year: 1982
• Tongue: English
• Weight: 391 KB
• Volume: 89
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(82)83512-4

✦ Synopsis

Follou mg the formahsm of screened porcnu~ls, a simple antiyncal correctton fo rhe Hwtrec-Fock equalon IS suggested. This approach allows consrdrration of the effects of the medium on the clectr~n~orreia!~n cncgy oi solute moiecutes

The form~ism IS apphcd to the calculatron of W spectral shuis of lmcar polycncs tn zpolar solvents.

1. introduction

There is considerable mtzrest in the study of ennronmental effects on rhc elecrronic structure of molecules. The use of the methods of quantum chemistry tn this field hss made posstble the esplicit tntroduction of the solvent effect into the Schr~d~ger equatzon, either m the contjnuum or discrete approxh [I,?].

A consider&Is number of methods, grounded ess.entmIIy on the Hartree-Fock equation, have been suggested.