Lithium enhanced second hyperpolarizability of inverse sandwich compounds (M-C4X4-M; X = H, Li) of beryllium, magnesium and calcium

被引：1

作者：

Mondal, Avijit ^{[1
]}

Hatua, Kaushik ^{[1
]}

Ghosh, Subhadip ^{[1
]}

Dey, Brojendranath ^{[2
]}

Nandi, Prasanta K. ^{[1
]}

机构：

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

[2] MCKV Inst Engn, Basic Sci Chem, Liluah 711204, Howrah, India

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2017年 / 1112卷

关键词：

Second hyperpolarizability; Lithium induced polarization; Diradical character; DFT; CASSCF(6,6); MRCISD; NONLINEAR-OPTICAL PROPERTIES; DENSITY-FUNCTIONAL THEORY; DIRADICAL CHARACTER; HARTREE-FOCK; SYSTEMS; DESIGN; CHARGE;

D O I：

10.1016/j.comptc.2017.04.018

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：

Lithiation causes significant polarization of cyclobutadiene ring. However, charge transfer from alkaline earth metal to C4Li4 ring diminishes the extent of polarization in the order Be < Mg < Ca. The unpaired electron density accumulating more on the terminal metal atoms results in considerable enhancement of diradical character and hence the magnitude of the longitudinal component of second hyperpolariz-ability. The relative order of stability depends strongly on the level of electron correlation employed. At the CCSD level, the ground state of most of the investigated metal complexes is triplet. The strongest enhancement of second hyperpolarizability (10(4) au -> 10(6) au) arising from the lithium induced polarization has been found for the non-diagonal gamma(xxyy) component. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：46 / 51

页数：6

共 16 条

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