Abstract
In this work we report variational calculations of the two lowest vibrational states of the HD molecule within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states were corrected for the relativistic effects of the order of α2 (where α= 1 c), calculated as expectation values of the operators representing these effects with the nonrelativistic non-BO wave functions. The non-BO wave functions were expanded in terms of the one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. The v=0→1 transition energy obtained in the calculations is compared with the previous calculations, as well as with the transition frequency obtained from the experimental spectra. The comparison shows the need to include corrections higher than second order in α to further improve the agreement between the theory and the experiment.
| Original language | English |
|---|---|
| Article number | 032507 |
| Journal | Physical Review A - Atomic, Molecular, and Optical Physics |
| Volume | 79 |
| Issue number | 3 |
| DOIs | |
| Publication status | Published - Mar 3 2009 |
| Externally published | Yes |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Non-Born-Oppenheimer calculations of the lowest vibrational energy of HD including relativistic corrections. / Stanke, Monika; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik.
In: Physical Review A - Atomic, Molecular, and Optical Physics, Vol. 79, No. 3, 032507, 03.03.2009.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Non-Born-Oppenheimer calculations of the lowest vibrational energy of HD including relativistic corrections
AU - Stanke, Monika
AU - Bubin, Sergiy
AU - Molski, Marcin
AU - Adamowicz, Ludwik
PY - 2009/3/3
Y1 - 2009/3/3
N2 - In this work we report variational calculations of the two lowest vibrational states of the HD molecule within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states were corrected for the relativistic effects of the order of α2 (where α= 1 c), calculated as expectation values of the operators representing these effects with the nonrelativistic non-BO wave functions. The non-BO wave functions were expanded in terms of the one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. The v=0→1 transition energy obtained in the calculations is compared with the previous calculations, as well as with the transition frequency obtained from the experimental spectra. The comparison shows the need to include corrections higher than second order in α to further improve the agreement between the theory and the experiment.
AB - In this work we report variational calculations of the two lowest vibrational states of the HD molecule within the framework that does not assume the Born-Oppenheimer (BO) approximation. The nonrelativistic energies of the states were corrected for the relativistic effects of the order of α2 (where α= 1 c), calculated as expectation values of the operators representing these effects with the nonrelativistic non-BO wave functions. The non-BO wave functions were expanded in terms of the one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. The v=0→1 transition energy obtained in the calculations is compared with the previous calculations, as well as with the transition frequency obtained from the experimental spectra. The comparison shows the need to include corrections higher than second order in α to further improve the agreement between the theory and the experiment.
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U2 - 10.1103/PhysRevA.79.032507
DO - 10.1103/PhysRevA.79.032507
M3 - Article
VL - 79
JO - Physical Review A
JF - Physical Review A
SN - 1050-2947
IS - 3
M1 - 032507
ER -