Electronic structure and second hyperpolarizability of M(NA2)2 (M = Be, Mg, Ca; A = H, Li, Na) complexes

被引：12

作者：

Banerjee, Paramita ^{[1
]}

Nandi, Prasanta K. ^{[1
]}

机构：

[1] Indian Inst Engn Sci & Technol, Dept Chem, Sibpur 711103, Howrah, India

来源：

CHEMICAL PHYSICS LETTERS | 2015年 / 637卷

关键词：

NONLINEAR-OPTICAL PROPERTIES; HYDRAZINE; (HYPER)POLARIZABILITIES; CHROMOPHORES; STABILITIES; MOLECULES; SALTS; 1ST;

D O I：

10.1016/j.cplett.2015.08.008

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 ground state structure and NLO properties of hydrazine molecule, metal diamine complex M(NH2)(2) and its derivatives M(NA(2))(2) (M = Be, Mg, Ca and A= Li, Na) are calculated by using different DFT functionals and basis sets. The chosen species are sufficiently stable. The M(NA(2))(2) complexes (A= Li, Na) have rather larger magnitude of third-order response property compared to the hydrazine molecule and M(NH2)(2) complexes. The sum-over-state (SOS) calculated one-photon and two-photon part of second-hyperpolarizability showed almost identical pattern of variation as obtained in the DFT calculated results. The largest second-hyperpolarizability is predicted for the complex Ca(NNa2)(2). (C) 2015 Elsevier B.V. All rights reserved.

引用

页码：164 / 171

页数：8

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