The topological features of the intracule density of the uniform electron gas

被引:14
作者
Fradera, X
Sarasola, C
Ugalde, JM
Boyd, RJ
机构
[1] Euskal Herriko Univ, Kim Fak, Donostia 20080, Euskadi, Spain
[2] Univ Girona, Dept Chem, Girona 17071, Catalonia, Spain
[3] Univ Girona, Inst Computat Chem, Girona 17071, Catalonia, Spain
[4] Dalhousie Univ, Dept Chem, Halifax, NS B3H 4J3, Canada
关键词
D O I
10.1016/S0009-2614(99)00310-3
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
The Laplacian of the self-consistent-field radial intracule density of the uniform electron gas has been analyzed. It reaches its absolute maximum at the electron-electron coalescence point with a value of 0.3 rho(2), where rho is the electron charge density. Then, it decreases as the interlectronic distance increases and has an attenuated oscillatory decay at larger distances. Further examination of this function yields an onion-like representation of the spatial structure of the uniform electron gas from the viewpoint of an arbitrary reference electron. Our calculations demonstrate that the radius of the first layer is 13.069r(s) and the remaining layers obey a simple relationship with respect to the layer number with a separation of 6.065r(s) between adjacent layers. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
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页码:393 / 398
页数:6
相关论文
共 25 条
[1]  
Abramowitz M., 1972, HDB MATH FUNCTIONS F, P437
[2]  
Ashcroft N.W., 1976, Solid state physics Holt, Rinehart and Winston, Vfirst
[3]   THE CHARACTERIZATION OF ATOMIC INTERACTIONS [J].
BADER, RFW ;
ESSEN, H .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (05) :1943-1960
[4]  
BOYD RJ, 1992, COMPUTATIONAL CHEM A, P273
[5]   VALIDITY OF THE EXTENDED ELECTRON-ELECTRON CUSP CONDITION [J].
BURKE, K ;
ANGULO, JC ;
PERDEW, JP .
PHYSICAL REVIEW A, 1994, 50 (01) :297-304
[6]   Topology of electron-electron interactions in atoms and molecules .1. The Hartree-Fock approximation [J].
Cioslowski, J ;
Liu, GH .
JOURNAL OF CHEMICAL PHYSICS, 1996, 105 (18) :8187-8194
[7]  
FRADERA X, 1997, J CHEM PHYS, V107, P3567
[8]  
FULDE P, 1991, ELECTRON CORRELATION
[9]   SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].
KOHN, W ;
SHAM, LJ .
PHYSICAL REVIEW, 1965, 140 (4A) :1133-&
[10]   Electron-pair densities of singly charged atoms [J].
Matsuyama, H ;
Koga, T .
CHEMICAL PHYSICS LETTERS, 1999, 300 (5-6) :515-522