Ground State Calculations of the Confined Molecular Ions H2+ and HeH++ Using Variational Monte Carlo Method

TL;DR

This paper employs the variational Monte Carlo method to accurately compute the ground state energies of confined molecular ions H2+ and HeH++, demonstrating good agreement with recent results.

Contribution

It introduces a variational Monte Carlo approach with an advanced trial wave function for confined molecular ions, extending calculations to HeH++.

Findings

Accurate ground state energies for H2+ and HeH++ under confinement.

Method shows good agreement with recent computational results.

Extends variational Monte Carlo applications to confined molecular ions.

Abstract

The ground state energy of hydrogen molecular ion H2+ confined by a hard prolate spheroidal cavity is calculated. The case in which the nuclear positions are clamped at the foci is considered. Our calculations are based on using the variational Monte Carlo method with an accurate trial wave function depending on many variational parameters. The calculations were extended also to include the HeH++ molecular ion. The obtained results are in good agreement with the recent results.