Simple model potential and model wave functions for (H-alkali)(+) and (alkali-alkali)(+) ions
DSpace at IIT Bombay
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Title |
Simple model potential and model wave functions for (H-alkali)(+) and (alkali-alkali)(+) ions
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Creator |
PATIL, SH
TANG, KT |
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Subject |
valence-electron
ground-states energies pseudopotentials polarizabilities molecules clusters systems values |
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Description |
A simple model potential is proposed to describe the interaction of a valence electron with the alkali core, which incorporates the correct asymptotic behavior in terms of dipolar polarizabilities, and the short-range exchange effects in terms of a hard core adjusted to give the correct energy for the valence electron. Based on this potential, simple wave functions are developed to describe the (H-alkali)(+) and (alkali-alkali)(+) ions. These wave functions exhibit some important structures of the ions, and provide a universal description of the properties of all (H-alkali)(+) and (alkali-alkali)(+) ions, in particular, the equilibrium separations of the nuclei and the corresponding dissociation energies. They also allow us to calculate the dipolar polarizabilities of Li-2(+), Na-2(+), K-2(+), Rb-2(+), and Cs-2(+). (C) 2000 [S0021-9606(00)01325-8].
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Publisher |
AMER INST PHYSICS
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Date |
2011-07-16T14:17:48Z
2011-12-26T12:49:48Z 2011-12-27T05:35:32Z 2011-07-16T14:17:48Z 2011-12-26T12:49:48Z 2011-12-27T05:35:32Z 2000 |
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Type |
Article
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Identifier |
JOURNAL OF CHEMICAL PHYSICS, 113(2), 676-682
0021-9606 http://dx.doi.org/10.1063/1.481843 http://dspace.library.iitb.ac.in/xmlui/handle/10054/4449 http://hdl.handle.net/10054/4449 |
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Language |
en
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