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Ground-state energy for confined H2: a variational approach

  • Hugo de Oliveira Batael
  • Elso Drigo Filho
Regular Article
  • 120 Downloads

Abstract

Ground-state energies for confined H2 molecule are computed using the variational method. The approach proposed here uses a molecular wave function of the valence bond type, written as the sum of the covalent term and the ionic term. The molecule is confined in an impenetrable prolate spheroidal box. The atomic orbitals are built from a previous suggestion inspired by the factorization of the Schrödinger equation. The aim of this work is to propose a new wave function to be used for the confined hydrogen molecule. The polarizability and quadrupole moment are also calculated. The results obtained are in agreement with other results present in the literature, and they lead to a discussion about the relevance of the ionic term in the wave function.

Keywords

Molecular confinement Hydrogen molecule Variational method Ground-state energy Polarizability Quadrupole moment 

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  1. 1.Physics Department, Institute of Biosciences, Humanities and Exact SciencesSão Paulo State University (UNESP)São José do Rio PretoBrazil

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