Improved Hylleraas calculations for ground state energies of lithium ISO–electronic sequence
- 1 November 1981
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 20 (5) , 1077-1082
- https://doi.org/10.1002/qua.560200505
Abstract
The 2S ground state of lithium iso–electronic sequence is calculated by the use of Hylleraas‐type wave functions. A 92 term one‐spin wave function was used for lithium atom calculations. The energy obtained was −7.478031 a.u. as compared with the previous best value of −7.478025 a.u. calculated by Larsson. In addition, improved energies for Z = 4 to 8 were calculated by the use of 60 term wave functions. This work thus provides the lowest ab initio ground state energies for lithium sequence to date.Keywords
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