Correlation effects on aromaticity of Be32- cluster: A quantum Monte Carlo study

被引：16

作者：

Brito, B. G. A. ^{[1
]}

Hai, G. -Q. ^{[1
]}

Candido, Ladir ^{[2
]}

机构：

[1] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil

[2] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2013年 / 586卷

基金：

巴西圣保罗研究基金会;

关键词：

BERYLLIUM CLUSTERS; ELECTRONIC-PROPERTIES; MAXIMUM HARDNESS; METAL; MOLECULES; SYSTEMS; ANTIAROMATICITY; PRINCIPLES; REACTIVITY; PHYSICS;

D O I：

10.1016/j.cplett.2013.09.021

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：

Using diffusion Monte Carlo (DMC) simulation we investigate the electron correlation effects on stability and aromaticity of anionic beryllium Be-3(2-) cluster. The cyclic isomer is energetically more stable than its open linear counterpart by about 0.9, 0.7, and 0.2 eV for Be-3(m-) with m = 1, 2, and 3, respectively. However, electron correlation has larger impact on linear isomers. Based on principles of minimum energy and electrophilicity, and maximum hardness, DMC indicates that Be-3(2) cluster is aromatic. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：108 / 110

页数：3

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