Title




Approximate ansatz for the expansion of the spherically averaged wave function in terms of interelectronic separation for the Hookean atom, atomic ions, and the molecule
 
Author




 
Abstract




For the twoelectron Hookean atom, it is first emphasized that, for a specific force constant k = 1/4, the groundstate wave function has a simple dependence on the interelectronic separation r(12), namely, (1 + (1)/(2)r(12))exp((1)/(8)r(12)(2)). For this twoelectron model, therefore, the study of Rassolov and Chipman on the electronelectron cusp conditions on the spherically averaged wave function for the N electron atomic ions can be generalized to all orders in the interelectronic separation r(12). This Hookean model has therefore been used to give some justification for an ansatz for the spherically averaged wave function in atomic ions with N electrons for N greater than or equal to 2. Several approximate twoelectron wave functions satisfying the Rassolov and Chipman conditions were tested and found to give excellent results. Another ansatz has been tested numerically on the ground state of twoelectron atomic ions and the H2 molecule. Finally, for the Hookean atom a partial differential equation that is essentially for the pair correlation density is given in the Appendix. (C) 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 2129, 2003. 
 
Language




English
 
Source (journal)




International journal of quantum chemistry.  New York, N.Y., 1967, currens
 
Publication




New York, N.Y.
:
Wiley
,
2003
 
ISSN




00207608
[print]
1097461X
[online]
 
DOI




10.1002/QUA.10705
 
Volume/pages




95
:1
(2003)
, p. 2129
 
ISI




000185157200002
 
Full text (Publisher's DOI)




 
Full text (open access)




 
