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

Sergiy Bubin, Ludwik Adamowicz

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

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 (US)
Article number214305
JournalJournal of Chemical Physics
Volume126
Issue number21
DOIs
StatePublished - 2007

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fingerprint Dive into the research topics of 'Calculations of the ground states of BeH and Be H+ without the Born-Oppenheimer approximation'. Together they form a unique fingerprint.

Cite this