Complete pure vibrational spectrum of HD calculated without the Born-Oppenheimer approximation and including relativistic corrections

Journal Article · Fri Apr 15 00:00:00 EDT 2011 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.83.042520· OSTI ID:21544627

Bubin, Sergiy ^[1]; Stanke, Monika ^[2]; Adamowicz, Ludwik ^[3]

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1. Department of Physics and Astronomy, Vanderbilt University, Nashville, Tennessee 37235 (United States)
2. Department of Physics, Nicholas Copernicus University, ul. Grudziadzka 5, PL-87-100 Torun (Poland)
3. Department of Chemistry, University of Arizona, Tucson, Arizona 85721 (United States)

All 18 bound pure vibrational levels of the HD molecule have been calculated within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states have been corrected for the relativistic effects of the order of {alpha}{sup 2} (where {alpha} is the fine structure constant), calculated using the perturbation theory with the nonrelativistic non-BO wave functions being the zero-order approximation. The calculations were performed by expanding the non-BO wave functions in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance and by performing extensive optimization of the Gaussian nonlinear parameters. Up to 10 000 basis functions were used for each state.

• OSTI ID: 21544627
• Journal Information: Physical Review. A, Vol. 83, Issue 4; Other Information: DOI: 10.1103/PhysRevA.83.042520; (c) 2011 American Institute of Physics; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
BORN-OPPENHEIMER APPROXIMATION
FINE STRUCTURE
GAUSS FUNCTION
HYDROGEN
MOLECULAR CLUSTERS
MOLECULES
NONLINEAR PROBLEMS
OPTIMIZATION
PERTURBATION THEORY
RELATIVISTIC RANGE
SPECTRA
VIBRATIONAL STATES
WAVE FUNCTIONS
APPROXIMATIONS
CALCULATION METHODS
ELEMENTS
ENERGY LEVELS
ENERGY RANGE
EXCITED STATES
FUNCTIONS
NONMETALS