A study of the environmental effects on the microscopic and macroscopic non-linear - Optical properties of liquids, based on a multipolar approximation: Liquid acetonitrile

被引：0
|
作者：
Avramopoulos, A. [1 ]
Reis, H. [1 ]
Papadopoulos, A. G. [1 ]
机构：
[1] Natl Hellen Res Fdn, Inst Organ & Pharmaceut Chem, Athens 11635, Greece
来源：
RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B | 2006年 / 7A-B卷
关键词：
liquid acetonitrile; (hyper)polarizabilities; local field; dielectric constant; refractive index; non-linear optical susceptibilities;
D O I：
暂无
中图分类号：
O29 [应用数学];
学科分类号：
070104 ;
摘要：
A multipolar approximation approach was employed in order to account for the electrostatic interaction effects in liquid acetonitrile. The computed local field was found to have a significant effect on the computed (hyper)polarizabilities. Molecular dynamics simulation of liquid acetonitrile was used, employed to analyse the electrostatic interaction. The dielectric constant and the macroscopic non-linear optical susceptibilities, for the third harmonic and electric field induced second harmonic generation processes, were computed. The results were found to be in qualitative agreement with the experimental ones.
引用
收藏
页码：1198 / 1199
页数：2
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