Isotope shift in the electron affinity of lithium

Sergiy Bubin; Jacek Komasa; Monika Stanke; Ludwik Adamowicz

doi:10.1063/1.3275804

Isotope shift in the electron affinity of lithium

Sergiy Bubin, Jacek Komasa, Monika Stanke, Ludwik Adamowicz

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31 Scopus citations

Abstract

Very accurate electron affinity (EA) calculations of ⁶Li and ⁷Li (and ^∞Li) have been performed using explicitly correlated Gaussian functions and a variational approach that explicitly includes the nuclear motion in the calculations (i.e., the approach that does not assume the Born-Oppenheimer approximation). The leading relativistic and quantum electrodynamics corrections to the electron affinities were also calculated. The results are the most accurate theoretical values obtained for the studied systems to date. Our best estimates of the ⁷Li and ⁶Li EAs are 4984.9842(30) and 4984.9015 (30) cm^-1, respectively, and of the ⁷Li/⁶Li EA isotope shift is 0.0827 cm^-1.

Original language	English (US)
Article number	234112
Journal	Journal of Chemical Physics
Volume	131
Issue number	23
DOIs	https://doi.org/10.1063/1.3275804
State	Published - 2009

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.3275804

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title = "Isotope shift in the electron affinity of lithium",

abstract = "Very accurate electron affinity (EA) calculations of 6Li and 7Li (and ∞Li) have been performed using explicitly correlated Gaussian functions and a variational approach that explicitly includes the nuclear motion in the calculations (i.e., the approach that does not assume the Born-Oppenheimer approximation). The leading relativistic and quantum electrodynamics corrections to the electron affinities were also calculated. The results are the most accurate theoretical values obtained for the studied systems to date. Our best estimates of the 7Li and 6Li EAs are 4984.9842(30) and 4984.9015 (30) cm-1, respectively, and of the 7Li/6Li EA isotope shift is 0.0827 cm-1.",

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

note = "Funding Information: This work has been supported 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 (Contract No. N202 041 32/1045). We are grateful to the University of Arizona Center of Computing and Information Technology for the use of their supercomputer resources. J.K. acknowledges a generous computer time allotment from the Pozna{\'n} Supercomputing and Networking Center.",

year = "2009",

doi = "10.1063/1.3275804",

language = "English (US)",

volume = "131",

journal = "Journal of Chemical Physics",

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publisher = "American Institute of Physics Publising LLC",

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T1 - Isotope shift in the electron affinity of lithium

AU - Bubin, Sergiy

AU - Komasa, Jacek

AU - Stanke, Monika

AU - Adamowicz, Ludwik

N1 - Funding Information: This work has been supported 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 (Contract No. N202 041 32/1045). We are grateful to the University of Arizona Center of Computing and Information Technology for the use of their supercomputer resources. J.K. acknowledges a generous computer time allotment from the Poznań Supercomputing and Networking Center.

PY - 2009

Y1 - 2009

N2 - Very accurate electron affinity (EA) calculations of 6Li and 7Li (and ∞Li) have been performed using explicitly correlated Gaussian functions and a variational approach that explicitly includes the nuclear motion in the calculations (i.e., the approach that does not assume the Born-Oppenheimer approximation). The leading relativistic and quantum electrodynamics corrections to the electron affinities were also calculated. The results are the most accurate theoretical values obtained for the studied systems to date. Our best estimates of the 7Li and 6Li EAs are 4984.9842(30) and 4984.9015 (30) cm-1, respectively, and of the 7Li/6Li EA isotope shift is 0.0827 cm-1.

AB - Very accurate electron affinity (EA) calculations of 6Li and 7Li (and ∞Li) have been performed using explicitly correlated Gaussian functions and a variational approach that explicitly includes the nuclear motion in the calculations (i.e., the approach that does not assume the Born-Oppenheimer approximation). The leading relativistic and quantum electrodynamics corrections to the electron affinities were also calculated. The results are the most accurate theoretical values obtained for the studied systems to date. Our best estimates of the 7Li and 6Li EAs are 4984.9842(30) and 4984.9015 (30) cm-1, respectively, and of the 7Li/6Li EA isotope shift is 0.0827 cm-1.

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Isotope shift in the electron affinity of lithium

Abstract

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