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Simple model potential and model wave functions for (Na, K, Rb, Cs)-H molecules

DSpace at IIT Bombay

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Field Value
 
Title Simple model potential and model wave functions for (Na, K, Rb, Cs)-H molecules
 
Creator PATIL, SH
TANG, KT
 
Subject ground-state
pseudopotential calculations
diatomic-molecules
alkali
ions
wavefunctions
hydrides
curves
helium
nah
 
Description A simple model potential is used to describe the interaction of a valence electron with the alkali core, which has the correct asymptotic form with the Coulomb and dipolar polarizability terms, and an effective hard-core radius adjusted to give the correct energy for the valence electron. Based on this potential, some simple wave functions are developed to describe the (Na, K, Rb, Cs)-H molecules, which incorporate some important local properties, in particular the cusp property when two charged particles are close to each other. These wave functions provide reliable values for the potential, and a simple physical perspective of their structure. (C) 2003
 
Publisher AMER INST PHYSICS
 
Date 2011-07-16T14:20:36Z
2011-12-26T12:49:48Z
2011-12-27T05:35:32Z
2011-07-16T14:20:36Z
2011-12-26T12:49:48Z
2011-12-27T05:35:32Z
2003
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 118(11), 4905-4912
0021-9606
http://dx.doi.org/10.1063/1.1545677
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4450
http://hdl.handle.net/10054/4450
 
Language en