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

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.

arXiv commentarXiv admin note: text overlap with arXiv:1509.02567. text overlap with arXiv:1509.02567

References in corpus (3)

• Variational Monte Carlo for spin-orbit interacting systems
• Variational Monte Carlo Method in the Presence of Spin-Orbit Interaction and Its Application to the Kitaev and Kitaev-Heisenberg Model
• New variational Monte Carlo method with an energy variance extrapolation for large-scale shell-model calculations