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

Abstract

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, Cs͒-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.

The Two Electron Molecular Bond Revisited: From Bohr Orbits to Two-Center Orbitals

“…Here we mention other similar trial wave functions studied in the literature. The importance of the local properties in the calculation of the chemical bond has been emphasized by Patil and coworkers [16,37,38,39,40,57]. Their analysis is in the spirit of our previous discussion, however, yields more complicated trial wave functions.…”

“…Thus the human quest for comprehension remains, and the recent research on novel approaches to obtain accurate wave functions have indeed yielded accurate, physically motivated, and compact two-electron wave functions. Patil et al [34,35,37,38,39,40] have advocated the construction of coalescense wave functions by incorporating both cusp and asymptotic conditions. We have provided a detailed review with simplfied derivations of this development in Section III.…”

“…8. Similar wave functions which take full advantage of the asymptotic and proximal boundary conditions are useful in variational calculations of larger systems [39].…”