Complete {alpha}{sup 2} relativistic corrections to the pure vibrational non-Born-Oppenheimer energies of HeH{sup +}

Journal Article · Fri Feb 15 00:00:00 EST 2008 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.77.022506· OSTI ID:21140479

Stanke, Monika ^[1]; KePdziera, Dariusz ^[2]; Bubin, Sergiy ^[1]; Adamowicz, Ludwik ^[1]

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1. Department of Chemistry, University of Arizona, Tucson, Arizona 85721 (United States)
2. Department of Chemistry, Nicholaus Copernicus University, ul Gagarina 7, PL 87-100 Torun (Poland)

We report the implementation of the complete set of the lowest-order relativistic corrections of the order of {alpha}{sup 2} (where {alpha} is the fine structure constant) for calculating vibrational states of diatomic molecular systems within the framework that does not assume the Born-Oppenheimer approximation. To test the accuracy of the approach we have performed calculations for all rotationless vibrational states (also called pure vibrational states or S states) of the HeH{sup +} ion in the ground electronic state. For the lowest transitions, where very precise experimental results are available, an excellent agreement with the experimental values has been achieved.

• OSTI ID: 21140479
• Journal Information: Physical Review. A, Vol. 77, Issue 2; Other Information: DOI: 10.1103/PhysRevA.77.022506; (c) 2008 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
BORN-OPPENHEIMER APPROXIMATION
CATIONS
CORRECTIONS
FINE STRUCTURE
GROUND STATES
HELIUM COMPOUNDS
HYDROGEN COMPOUNDS
MOLECULAR IONS
RELATIVISTIC RANGE
S STATES
VIBRATIONAL STATES