TY - JOUR

T1 - Lower vibrational transitions of the 3He4He + ion calculated without the Born-Oppenheimer approximation and with leading relativistic corrections

AU - Bubin, Sergiy

AU - Stanke, Monika

AU - Adamowicz, Ludwik

N1 - Funding Information:
This work has been supported in part by the National Science Foundation . We also acknowledge partial support of this work by the grant from the Polish Ministry of Science and Higher Education No. N202 041 32/1045 . We are grateful to the University of Arizona Center of Computing and Information Technology for providing computer resources for this work.

PY - 2010/11/19

Y1 - 2010/11/19

N2 - 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.

AB - 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.

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U2 - 10.1016/j.cplett.2010.10.021

DO - 10.1016/j.cplett.2010.10.021

M3 - Article

AN - SCOPUS:78249265984

VL - 500

SP - 229

EP - 231

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -