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

被引：2

作者：

Champagne, Benoit ^{[1
]}

Quinet, Olivier ^{[1
]}

机构：

[1] Univ Namur, Lab Chim Theor, Unite Chim Phys Theor & Struct, B-5000 Namur, Belgium

来源：

SCIENCE CHINA-CHEMISTRY | 2014年 / 57卷 / 10期

关键词：

second and third hyperpolarizabilities; chirality nonlinear optics; time-dependent Hartree-Fock; VIBRATIONAL SPECTROSCOPY; 2ND-HARMONIC GENERATION; CHIRAL LIQUIDS; HYPERPOLARIZABILITY; DEPENDENCE;

D O I：

10.1007/s11426-014-5186-8

中图分类号：

O6 [化学];

学科分类号：

0703 ;

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.

引用

页码：1405 / 1408

页数：4

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