Non-Born-Oppenheimer molecular structure and one-particle densities for H2D+

Mauricio Cafiero, Ludwik Adamowicz

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

We show that the nonadiabatic (non-Born-Oppenheimer) ground state of a three-nuclei system can be effectively calculated with the use of an explicitly correlated Gaussian basis set with floating centers. Sample calculations performed for the H2D+ system with various basis set sizes show good convergence with respect to both the total energy and the expectation values of the internuclear distances (molecular geometry), the distances between the nuclei and the electrons, and between the electrons. We also provide a derivation of the formulas for one-particle density calculations and some density plots showing the spatial distribution of the H2D+ nuclear and electronic densities.

Original languageEnglish (US)
Article number184305
JournalThe Journal of Chemical Physics
Volume122
Issue number18
DOIs
StatePublished - May 8 2005

Fingerprint

Molecular structure
molecular structure
nuclei
Electrons
Ground state
floating
Spatial distribution
spatial distribution
electrons
derivation
plots
ground state
Geometry
geometry
electronics
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Non-Born-Oppenheimer molecular structure and one-particle densities for H2D+. / Cafiero, Mauricio; Adamowicz, Ludwik.

In: The Journal of Chemical Physics, Vol. 122, No. 18, 184305, 08.05.2005.

Research output: Contribution to journalArticle

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