Abstract
Very accurate variational calculations of the five lowest vibrational states of the 3He4He+ ion are carried out within a framework that does not assume the Born-Oppenheimer (BO) approximation, i.e., treating the two nuclei and three electrons forming the system on an equal footing. The non-BO wave functions are expanded in terms of one-center explicitly correlated Gaussian functions multiplied by even powers of the internuclear distance. The wave functions are used to calculate the leading relativistic corrections. The approach reproduces the experimental 3He4He+ fundamental transition within 0.055 cm-1 and similar accuracy is expected for the higher yet unmeasured vibrational transitions determined in the present calculations.
Original language | English (US) |
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Pages (from-to) | 229-231 |
Number of pages | 3 |
Journal | Chemical Physics Letters |
Volume | 500 |
Issue number | 4-6 |
DOIs | |
State | Published - Nov 19 2010 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry