Complexity of Dirac-Fock atom increases with atomic number

被引：52

作者：

Borgoo, A.

De Proft, F.

Geerlings, P.

Sen, K. D. ^{[1
]}

机构：

[1] Univ Hyderabad, Sch Chem, Hyderabad 500046, Andhra Pradesh, India

[2] Free Univ Brussels VIB, Dept Gen Chem, ALGC, B-1050 Brussels, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2007年 / 444卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2007.07.003

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 the Dirac-Fock relativistic wave functions in the position space the shape complexity, C-LMC(s), form of the statistical complexity measure due to Lopez-Ruiz, Mancini, and Calbet and the simple two parameter complexity measure,Gamma(alpha,beta), proposed by Shiner, Davison and Landsberg for atoms H-Lr are calculated. A comparison with the non -relativistic Hartee-Fock results is carried out to ascertain the influence of the relativistic effects on complexity. Unlike the non-relativistic Hartree-Fock results, which lead to the non-increasing C-LMC(s) the Dirac-Fock calculations lead to both C-LMC(s) and Gamma(alpha,beta) clearly displaying an increasing trend in complexity as the atomic number increases. (C) 2007 Elsevier B.V. All rights reserved.

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页码：186 / 191

页数：6

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