Non-Born-Oppenheimer calculations of the BH molecule

Sergiy Bubin, Monika Stanke, Ludwik Adamowicz

Research output: Contribution to journalArticle

32 Citations (Scopus)

Abstract

Variational calculations employing explicitly correlated Gaussian basis functions have been performed for the ground state of the boron monohydride molecule (BH) and for the boron atom (B). Up to 2000 Gaussians were used for each system. The calculations did not assume the Born-Oppenheimer (BO) approximation. In the optimization of the wave function, we employed the analytical energy gradient with respect to the Gaussian exponential parameters. In addition to the total nonrelativistic energies, we computed scalar relativistic corrections (mass-velocity and Darwin). With those added to the total energies, we estimated the dissociation energy of BH. The non-BO wave functions were also used to compute some expectation values involving operators dependent on the interparticle distances.

Original languageEnglish
Article number044128
JournalJournal of Chemical Physics
Volume131
Issue number4
DOIs
Publication statusPublished - 2009
Externally publishedYes

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Boron
Wave functions
Born approximation
Molecules
Ground state
molecules
boron
wave functions
Atoms
Born-Oppenheimer approximation
energy
dissociation
scalars
operators
gradients
optimization
ground state
atoms

ASJC Scopus subject areas

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

Cite this

Non-Born-Oppenheimer calculations of the BH molecule. / Bubin, Sergiy; Stanke, Monika; Adamowicz, Ludwik.

In: Journal of Chemical Physics, Vol. 131, No. 4, 044128, 2009.

Research output: Contribution to journalArticle

Bubin, Sergiy ; Stanke, Monika ; Adamowicz, Ludwik. / Non-Born-Oppenheimer calculations of the BH molecule. In: Journal of Chemical Physics. 2009 ; Vol. 131, No. 4.
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