Calculations of the ground states of BeH and Be H+ without the Born-Oppenheimer approximation

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Non-Born-Oppenheimer variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground states of the beryllium monohydride molecule (BeH) and its ion (Be H+), as well as for the beryllium atom (Be) and its ion (Be+). An approach based on the analytical energy gradient calculated with respect to the Gaussian exponential parameters was employed. The calculated energies were used to determine the ionization potential of BeH and the dissociation energies of BeH and Be H+. Also, the generated wave functions were used to compute various expectation values, such as the average interparticle distances and the nucleus-nucleus correlation functions.

Original languageEnglish
Article number214305
JournalJournal of Chemical Physics
Volume126
Issue number21
DOIs
Publication statusPublished - 2007
Externally publishedYes

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Beryllium
Born approximation
Born-Oppenheimer approximation
Ground state
Ions
beryllium
ground state
Ionization potential
Wave functions
nuclei
ionization potentials
Atoms
Molecules
energy
ions
wave functions
dissociation
gradients
atoms
molecules

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Calculations of the ground states of BeH and Be H+ without the Born-Oppenheimer approximation. / Bubin, Sergiy; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 126, No. 21, 214305, 2007.

Research output: Contribution to journalArticle

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