Ground states of the hydrogen molecule and its molecular ion in the presence of a magnetic field using the variational Monte Carlo method. (2nd June 2016)

• Record Type: Journal Article
• Authors: Doma, S. B.; Abu-Shady, M.; El-Gammal, F. N.; Amer, A. A.
• Is Part Of: Molecular physics. Volume 114:Number 11(2016)
• Page Start: 1787
• Page End: 1793
• Publication Date: 2016-06-02
• Subjects: Variational Monte Carlo method -- molecules in a magnetic field -- ground states of H2 and H+2 -- binding energy -- total energy and dissociation energy; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2016.1154198
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: By using the variational Monte Carlo (VMC) method, we calculated the 1 s σ g -state energies, the dissociation energies, and the binding energies of the hydrogen molecule and its molecular ion in the presence of an aligned magnetic field regime between 0 and 10 a.u. The present calculations are based on using two types of compact and accurate trial wave functions, which are put forward for consideration in calculating energies in the absence of a magnetic field. The obtained results are compared with the most recent accurate values. We conclude that the applications of the VMC method can be successfully extended to cover the case of molecules under the effect of a magnetic field. Abstract :