Quantum Similarity of atoms: a numerical Hartree-Fock and information theory approach

被引：57

作者：

Borgoo, A

Godefroid, M

Sen, KD

De Proft, F

Geerlings, P

机构：

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

[2] Free Univ Brussels, Serv Chim Quant & Photophys, B-1050 Brussels, Belgium

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

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 399卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.10.026

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：

In this Letter Quantum Similarity for Atoms (H-Xe) is investigated using electron densities and shape functions, looking for patterns of periodicity as in Mendeleev's Table. An LS-dependent restricted Hartree-Fock method is used to obtain the wave functions from which the electron densities are calculated. Utilizing the quantum similarity proposed by Carbo a nearest neighbour dominated similarity is retrieved, masking periodicity. Introduction of the information discrimination concept with reference to the noble gas atom of the previous row is found to reveal periodicity, with improved results when densities are replaced by shape functions throughout. This confirms recent literature on the fundamental role of the shape function as carrier of information. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：363 / 367

页数：5

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