Nonlinear optical properties of fluorobenzenes: A Time-Dependent Hartree-Fock study

被引：5

作者：

Alparone, Andrea ^{[1
]}

机构：

[1] Univ Catania, Dept Chem, I-95125 Catania, Italy

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2013年 / 1013卷

关键词：

Fluorobenzenes; Hyperpolarizabilities; NLO properties; Ab initio computations; TD-HF computations; POLARIZABILITIES; (HYPER)POLARIZABILITIES; HYPERPOLARIZABILITIES; MOLECULES; BENZENE; CCSD(T); MOMENTS; UREA;

D O I：

10.1016/j.comptc.2013.03.014

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Second-order electronic hyperpolarizabilities (gamma) of benzene and fluorobenzenes were computed using Hartree-Fock and correlated second-order Moller-Plesset perturbation theory (MP2) with the Sadlej's POL basis set. Dynamic gamma values were determined for the nonlinear optical (NLO) Third Harmonic Generation process at the wavelength of 1910 nm. The results show that, differently from the electronic polarizabilities, the average <gamma > values steadily decrease with the increase of the number of fluorine atoms, following a near-additive atomic contribution law. At the MP2/POL level <gamma >(C6H6) is predicted to be ca. four times greater than <gamma >(C6F6). Fluorination produces disadvantageous contributions for third-order NLO properties of it-conjugated materials. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：23 / 24

页数：2

共 22 条

[1] Gas and solution phase electronic and vibrational (hyper)polarizabilities in the series formaldehyde, formamide and urea: CCSD(T) and DFT theoretical study [J].