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A boundary condition determined wave function for the H-2 (X-1 Sigma(g)) molecule

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Title A boundary condition determined wave function for the H-2 (X-1 Sigma(g)) molecule
 
Creator KLEINEKATHOFER, U
PATIL, SH
TANG, KT
TOENNIES, JP
 
Subject ground-state
hydrogen molecule
helium
h2
hydrogen molecule
ground state potential
cusp conditions
electron-electron correlations
asymptotic boundary conditions
 
Description Two relatively simple non-variational wave functions for two electron diatomic molecules are proposed. The electron-electron cusp condition is satisfied rigorously by a correlation function which has the correct behavior for r(12) --> 0 and r(12) --> infinity. The electron-nucleus cusp conditions are also rigorously satisfied by the proposed functional forms of the wave functions. The parameters are chosen to match the asymptotic conditions in two different approximations. Both wave functions yield very good energies for the chemical bond. This demonstrates that these local conditions have a big effect on the wave function.
 
Publisher POLISH CHEMICAL SOCIETY
 
Date 2011-08-27T06:33:02Z
2011-12-26T12:57:46Z
2011-12-27T05:45:12Z
2011-08-27T06:33:02Z
2011-12-26T12:57:46Z
2011-12-27T05:45:12Z
1998
 
Type Article
 
Identifier POLISH JOURNAL OF CHEMISTRY, 72(7), 1361-1375
0137-5083
http://dspace.library.iitb.ac.in/xmlui/handle/10054/11573
http://hdl.handle.net/10054/11573
 
Language en