Exact density matrix for a two-electron model atom and approximate proposals for realistic two-electron systems
Exact density matrix for a two-electron model atom and approximate proposals for realistic two-electron systems
Faculty of Sciences. Physics

article

2003
Lancaster, Pa
, 2003

Physics

Physical review : A : atomic, molecular and optical physics. - Lancaster, Pa, 1990 - 2015

67(2003)
:2
, p. 1-6

1094-1622

1050-2947

022509

E-only publicatie

English (eng)

University of Antwerp

Moshinsky introduced an exactly soluble model of a two-electron atom consisting of two spin-1/2 particles interacting via harmonic forces and moving in a harmonic-oscillator potential. Here, the exact ground-state density rho(r) is related to the (also analytically known) Hartree-Fock density rho(HF)(r). The generalization to the off-diagonal matrix gamma(r,r(')) is then effected, this being related to the idempotent gamma(HF)(r,r('))/2. This exact information on this "model atom" prompts us to propose an approximate form of gamma(r,r(')) for the He-like ions, the H-2 molecule and, in general, all two-electron systems. gamma(r,r(')) is constructed solely from the exact rho(r) and its Hartree-Fock counterpart. Some detailed treatment of the two-electron Hookean atom with spring constant k=1/4 (atomic units) is also presented.

https://repository.uantwerpen.be/docman/irua/ed1dc5/4620.pdf

http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000181361200054&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848

http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000181361200054&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848

http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000181361200054&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848