Singlet–triplet energy splitting between 1D and 3D (1s22snd), n=3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

Sharkey, Keeper L.; Bubin, Sergiy; Adamowicz, Ludwik; Keeper L., Sharkey

Singlet–triplet energy splitting between 1D and 3D (1s22snd), n=3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions

Date

2014-11-25

Authors

Sharkey, Keeper L.

Keeper L., Sharkey

Bubin, Sergiy

Adamowicz, Ludwik

Publisher

Chemical Physics Letters

Abstract

Abstract 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.

Citation

Keeper L. Sharkey, Sergiy Bubin, Ludwik Adamowicz, Singlet–triplet energy splitting between 1D and 3D (1s22snd), n=3, 4, 5, and 6, Rydberg states of the beryllium atom (9Be) calculated with all-electron explicitly correlated Gaussian functions, In Chemical Physics Letters, Volumes 616–617, 2014, Pages 254-258