An approximate method for treating spin-orbit effects in platinum
✍ Scribed by Christoph Heinemann; Wolfram Koch; Helmut Schwarz
- Publisher
- Elsevier Science
- Year
- 1995
- Tongue
- English
- Weight
- 793 KB
- Volume
- 245
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Spin-orbit coupling in platinum-containing species can be treated via a one-electron spin-orbit operator and a single scaling parameter Zcff(Pt) in conjunction with an effective core potential for the description of scalar relativistic effects. Our calibration calculations cover the five low-lying electronic states of platinum hydride PtH and the lowest fourteen levels in the atomic spectrum of the platinum atom Pt. Here, qualitative and semi-quantitative agreement between the presented semi-empirical approach and four-component Dirac-Fock calculations is found if Zeff(Pt) is chosen between 950 and 1200. Further applications concern the low-lying levels of the platinum cation Pt +, the theoretical determination of ground states for the diatomic oxides PtO and PtO + as well as spin-orbit effects in the cationic carbene complex PtCH~-.