Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field —determination of the absolute molecular configuration  

作　　者：CHAMPAGNE Benot QUINET Olivier 

机构地区：[1]Laboratoire de Chimie Théorique, Unité de Chimie Physique Théorique et Structurale, Université de Namur

出　　处：《Science China Chemistry》2014年第10期1405-1408,共4页中国科学（化学英文版）

基　　金：The calculations were performed on the computing facilities of the Consortium deséquipements de Calcul Intensif(CéCI),in particular those of the Plateforme Technologique de Calcul Intensif(PTCI)installed in the University of Namur,for which we gratefully acknowledge financial support of the FNRS-FRFC(2.4.617.07.F,2.5020.11)

摘　　要：Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the interference term, linear in the external static electric field, that appear in the electric field-induced sum-frequency generation signal of chiral liquids. These are performed at the time-dependent Hartree-Fock level on the prototypical 1,1′-bi-2-naphtol chiral species.Quantum chemical computations have been performed to evaluate the first and second hyperpolarizability quantities of the in- terference term, linear in the external static electric field, that appear in the electric field-induced sum-frequency generation signal of chiral liquids, These are performed at the time-dependent Hartree-Fock level on the prototypical 1,1＇-bi-2-naphtol chiral species.

关 键 词：second and third hyperpolarizabilities chirality nonlinear optics time-dependent Hartree-Fock 

分 类 号：O641.121[理学—物理化学]