Atomic quantum similarity indices in position and momentum spaces

被引：31

作者：

Angulo, J. C. ^{[1
]}

Antolin, J.

机构：

[1] Univ Granada, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain

[2] Univ Granada, Inst Carlos Fis Teor & Computac 1, E-18071 Granada, Spain

[3] Univ Zaragoza, Dept Fis Aplicada, EUITZ, E-50009 Zaragoza, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2007年 / 126卷 / 04期

关键词：

D O I：

10.1063/1.2429064

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：

Quantum similarity for atoms is investigated using electron densities in position and momentum spaces. Contrary to the results in position space, the analysis in the momentum space shows how the momentum density carries fundamental information about periodicity and structure of the system and reveals the pattern of Mendeleev's table. A global analysis in the joint r-p space keeps this result. (c) 2007 American Institute of Physics.

引用

页数：5

共 28 条

[1] Quantum molecular similarity via momentum-space indices [J].

Allan, NL ;

Cooper, DL .

JOURNAL OF MATHEMATICAL CHEMISTRY, 1998, 23 (1-2) :51-60

[2] A SIMPLE MEASURE OF ELECTRON LOCALIZATION IN ATOMIC AND MOLECULAR-SYSTEMS [J].

BECKE, AD ;

EDGECOMBE, KE .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (09) :5397-5403

[3] UNCERTAINTY RELATIONS FOR INFORMATION ENTROPY IN WAVE MECHANICS [J].

BIALYNICKIBIRULA, I ;

MYCIELSKI, J .

COMMUNICATIONS IN MATHEMATICAL PHYSICS, 1975, 44 (02) :129-132

[4] Quantum Similarity of atoms: a numerical Hartree-Fock and information theory approach [J].

Borgoo, A ;

Godefroid, M ;

Sen, KD ;

De Proft, F ;

Geerlings, P .

CHEMICAL PHYSICS LETTERS, 2004, 399 (4-6) :363-367

[5] HOW SIMILAR IS A MOLECULE TO ANOTHER - AN ELECTRON-DENSITY MEASURE OF SIMILARITY BETWEEN 2 MOLECULAR-STRUCTURES [J].

CARBO, R ;

LEYDA, L ;

ARNAU, M .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1980, 17 (06) :1185-1189

[6] Quantum mechanical origin of QSAR:: theory and applications [J].

Carbó-Dorca, R ;

Amat, L ;

Besalú, E ;

Gironés, X ;

Robert, D .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 504 :181-228

[7]

CARBODOREA R, 2001, FUNDAMENTALS MOL SIM

[8] SIMILARITY OF ATOMS IN MOLECULES [J].

CIOSLOWSKI, J ;

NANAYAKKARA, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (24) :11213-11215

[9] COMPTON-SCATTERING AND ELECTRON MOMENTUM DETERMINATION [J].

COOPER, MJ .

REPORTS ON PROGRESS IN PHYSICS, 1985, 48 (04) :415-481

[10] On the importance of the "density per particle" (shape function) in the density functional theory [J].

De Proft, F ;

Ayers, PW ;

Sen, KD ;

Geerlings, P .

JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (21) :9969-9973

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