Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects

Relativistic all-electron ab initio calculations of CsHg potential energy curves including spin-orbit effects

We report a relativistic all electron ab initio calculation of the ground and excited state potential energy curves of the CsHg molecule along with a determination of the spectroscopic parameters. Spin-orbit and kinematical relativistic effects were taken into account using the Douglas–Kroll-transfo...

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Veröffentlicht in:The Journal of chemical physics 1998-12, Vol.109 (21), p.9463-9472
Hauptverfasser: Polly, Robert, Gruber, Dieter, Windholz, Laurentius, Gleichmann, Matthias M., Heß, Bernd A.
Format: Artikel
Sprache:eng
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Zusammenfassung:We report a relativistic all electron ab initio calculation of the ground and excited state potential energy curves of the CsHg molecule along with a determination of the spectroscopic parameters. Spin-orbit and kinematical relativistic effects were taken into account using the Douglas–Kroll-transformed no-pair Hamiltonian.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.476514