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

Patil, S. H.; Tang, K. T.
March 2003
Journal of Chemical Physics;3/15/2003, Vol. 118 Issue 11, p4905
Academic Journal
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.


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