We report the implementation of the complete set of the lowest-order relativistic corrections of the order of Î±2 (where Î± 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+ 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.
|Physical Review A - Atomic, Molecular, and Optical Physics
|Published - Feb 25 2008
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics