Lowest excitation energy of 9Be |
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Authors: | Stanke Monika Kedziera Dariusz Bubin Sergiy Adamowicz Ludwik |
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Affiliation: | Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA. |
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Abstract: | Variational calculations employing explicitly correlated Gaussian functions and explicitly including the nuclear motion [i.e., without assuming the Born-Oppenheimer (BO) approximation] have been performed to determine the lowest singlet transition energy in the 9Be atom. The non-BO wave functions were used to calculate the alpha2 relativistic corrections (alpha=1/137.035,999,679). With those corrections and with the alpha3 and alpha4 QED corrections determined previously by others, we obtained 54,677.35 cm(-1) for the 3(1)S-->2(1)S transition energy. This result falls within the error bracket for the experimental transition of 54,677.26(10) cm(-1). This is the first time an electronic transition of Be has been calculated from first principles with the experimental accuracy. |
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