TY - JOUR

T1 - Singlet-triplet energy splitting between 1D and 3D (1s2 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

AU - Sharkey, Keeper L.

AU - Bubin, Sergiy

AU - Adamowicz, Ludwik

N1 - Funding Information:
This work has been supported in part by the National Science Foundation through the graduate research fellowship program (GRFP) awarded to Keeper L. Sharkey; grant number DGE1-1143953 . We are grateful to the University of Arizona Center of Computing and Information Technology for the use of their computer resources.

PY - 2014/11/25

Y1 - 2014/11/25

N2 - Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

AB - Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest 1D and four lowest 3D states of the 9Be isotope of the beryllium atom. All-electron explicitly correlated Gaussian (ECG) functions are used in the calculations and their nonlinear parameters are optimized with the aid of the analytical energy gradient determined with respect to these parameters. The effect of the finite nuclear mass is directly included in the Hamiltonian used in the calculations. The singlet-triplet energy gaps between the corresponding 1D and 3D states, are reported.

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U2 - 10.1016/j.cplett.2014.10.012

DO - 10.1016/j.cplett.2014.10.012

M3 - Article

AN - SCOPUS:84911937211

VL - 616-617

SP - 254

EP - 258

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -