A Monte Carlo study of electrostatic solvation energies in molecular liquids

✍ Scribed by B.J. Costa Cabral; D. Rinaldi; J.L. Rivail

• Publisher: Elsevier Science
• Year: 1982
• Tongue: English
• Weight: 371 KB
• Volume: 93
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(82)83684-1

✦ Synopsis

Computer slmulstmns of soluuons m a &polar hard-sphcrc solvent of lhrce molcculcs hwmg the same gcomctmzd propcrlics but whose clcctrosblrc cbractertsttcs arc rcspccllvcly a pure dlpolc. a pure quadrupolc, and a $ct of four porn1 charges wlncl~ WCS rise to a tnulltpobr cxpsnsion, hvc been pcrformcd. Compwson of lhc purely dlpoldr and purely qedrupolar solutes showr 111~ Ihe mlcrxllon cncrgrcs can bc corrcclly cshmstcd by usmg 3 sphcrlal cwly model wth lhc wnc cadms. In tic case of P more general charge diblrlbutlon the role of ihc quadrupolc ond octopolc aPpcar to bc ncglgrblc and smzdlcr than prcdiclcd by Grkwood's theory.