Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H2
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Date
2006
Authors
KeĀødziera, Dariusz
Stanke, Monika
Bubin, Sergiy
Barysz, Maria
Adamowicz, Ludwik
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Volume Title
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Abstract
The Darwin and mass-velocity relativistic corrections have been calculated for all pure vibrational
states of the H2 using the perturbation theory and very accurate variational wave functions obtained
without assuming the Born-Oppenheimer BO approximation. Expansions in terms of explicitly
correlated Gaussians with premultipliers in the form of even powers of the internuclear distance
were used for the wave functions. With the inclusion of the two relativistic corrections to the
non-BO energies the transition energies for the highest states agree more with the experimental
results
Description
Keywords
Research Subject Categories::NATURAL SCIENCES::Physics, Born-Oppenheimer approximation
Citation
KeĀødziera Dariusz, Stanke Monika, Bubin Sergiy, Barysz Maria, Adamowicz Ludwik; 2006; Darwin and mass-velocity relativistic corrections in the non-Born-Oppenheimer calculations of pure vibrational states of H2; THE JOURNAL OF CHEMICAL PHYSICS