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
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 -