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

共 28 条

[1]

[Anonymous], 1989, Density-functional theory of atoms and molecules

[2] DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].

BECKE, AD .

JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652

[3] Density functional calculations of beryllium clusters Ben, n=2-8 [J].

Beyer, MK ;

Kaledin, LA ;

Kaledin, AL ;

Heaven, MC ;

Bondybey, VE .

CHEMICAL PHYSICS, 2000, 262 (01) :15-23

[4] All-metal aromaticity and antiaromaticity [J].

Boldyrev, AI ;

Wang, LS .

CHEMICAL REVIEWS, 2005, 105 (10) :3716-3757

[5] On the resonance energy in new all-metal aromatic molecules [J].

Boldyrev, AI ;

Kuznetsov, AE .

INORGANIC CHEMISTRY, 2002, 41 (03) :532-537

[6] Energies of the first row atoms from quantum Monte Carlo [J].

Brown, M. D. ;

Trail, J. R. ;

Rios, P. Lopez ;

Needs, R. J. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (22)

[7] Aromaticity in all-metal annular systems: the counter-ion effect [J].

Chakraborty, Arindam ;

Giri, Santanab ;

Duley, Soma ;

Anoop, Anakuthil ;

Bultinck, Patrick ;

Chattaraj, Pratim K. .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (33) :14865-14878

[8] Variation of the electrophilicity index along the reaction path [J].

Chamorro, E ;

Chattaraj, PK ;

Fuentealba, P .

JOURNAL OF PHYSICAL CHEMISTRY A, 2003, 107 (36) :7068-7072

[9] Popular electronic structure principles in a dynamical context [J].

Chattaraj, PK ;

Sengupta, S .

JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (40) :16126-16130

[10] Stability and reactivity of all-metal aromatic and antiaromatic systems in light of the principles of maximum hardness and minimum polarizability [J].

Chattaraj, PK ;

Roy, DR ;

Elango, M ;

Subramanian, V .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (42) :9590-9597

← 1 2 3 →