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

Sergiy Bubin; Monika Stanke; Ludwik Adamowicz

doi:10.1016/j.cplett.2010.10.021

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

Sergiy Bubin, Monika Stanke, Ludwik Adamowicz

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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)
Pages (from-to)	229-231
Number of pages	3
Journal	Chemical Physics Letters
Volume	500
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2010.10.021
State	Published - Nov 19 2010

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.10.021

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

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.",

author = "Sergiy Bubin and Monika Stanke and Ludwik Adamowicz",

note = "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. ",

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doi = "10.1016/j.cplett.2010.10.021",

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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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JF - Chemical Physics Letters

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ER -

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

Abstract

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