### Abstract

Accurate variational nonrelativistic quantum-mechanical calculations are performed for the five lowest ^{1}D and four lowest ^{3}D states of the ^{9}Be 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 ^{1}D and ^{3}D states, are reported.

Original language | English |
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Pages (from-to) | 254-258 |

Number of pages | 5 |

Journal | Chemical Physics Letters |

Volume | 616-617 |

DOIs | |

Publication status | Published - Nov 25 2014 |

### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Physical and Theoretical Chemistry

## Fingerprint Dive into the research topics of 'Singlet-triplet energy splitting between <sup>1</sup>D and <sup>3</sup>D (1s<sup>2</sup> 2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (<sup>9</sup>Be) calculated with all-electron explicitly correlated Gaussian functions'. Together they form a unique fingerprint.

## Cite this

Sharkey, K. L., Bubin, S., & Adamowicz, L. (2014). Singlet-triplet energy splitting between

^{1}D and^{3}D (1s^{2}2s nd), n = 3, 4, 5, and 6, Rydberg states of the beryllium atom (^{9}Be) calculated with all-electron explicitly correlated Gaussian functions.*Chemical Physics Letters*,*616-617*, 254-258. https://doi.org/10.1016/j.cplett.2014.10.012