DFT study of third-order nonlinear susceptibility of a chalcone crystal

被引：44

作者：

Valverde, Clodoaldo ^{[1
,2
,3
]}

Osorio, Francisco A. P. ^{[4
,5
]}

Fonseca, Tertius L. ^{[4
]}

Baseia, Basilio ^{[4
,6
]}

机构：

[1] Univ Estadual Goias, Campus Ciencias Exatas & Tecnol, BR-75001970 Anapolis, Go, Brazil

[2] Univ Paulista, BR-74845090 Goiania, Go, Brazil

[3] Ctr Univ Anapolis, BR-75083515 Anapolis, Go, Brazil

[4] Univ Fed Goias, Inst Fis, BR-74690900 Goiania, Go, Brazil

[5] Pontificia Univ Catolica Goias, Escola Ciencias Exatas & Comp, BR-74605010 Goiania, Go, Brazil

[6] Univ Fed Paraiba, Dept Fis, BR-58051970 Joao Pessoa, PB, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 706卷

关键词：

DENSITY-FUNCTIONAL SCHEMES; OPTICAL PROPERTIES; STRUCTURAL-CHARACTERIZATION; INFINITE AGGREGATE; HEXATRIENE CHAINS; POLARIZABILITIES; DERIVATIVES; DEPENDENCE; GROWTH; MODEL;

D O I：

10.1016/j.cplett.2018.06.001

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：

The linear and nonlinear properties of a new chalcone derivative, (2E)-3-(3-methylphenyl)-1-(4-nitrophe nyl) prop-2-en-1-one (3MPNP), have been investigated using an iterative electrostatic embedding scheme and density functional theory (DFT) methods with standard (B3LYP) and long-range corrected (CAMB3LYP) functionals. There is a marked influence of electrostatic embedding on the dipole moment and second hyperpolarizability of the 3MPNP molecules in crystalline phase. CAM-B3LYP estimations of linear and nonlinear macroscopic quantities are in concordance with the available experimental results. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：170 / 174

页数：5

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