Spin–orbit and correlation effects in platinum hydride (PtH)

✍ Scribed by Merethe Sjøvoll; Hilde Fagerli; Odd Gropen; Jan Almlöf; Jeppe Olsen; Trygve U. Helgaker

• Publisher: John Wiley and Sons
• Year: 1998
• Tongue: English
• Weight: 200 KB
• Volume: 68
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1998)68:1<53::aid-qua2>3.0.co;2-x

✦ Synopsis

The low-lying electronic states of PtH were studied by all-electron oneand two-component variational calculations on the multireference CI levels. The orbital optimization is performed within a one-component formalism, whereas the further refinement of the wave functions follows two different schemes: The most demanding approach introduces spin᎐orbit coupling in the CI optimization step, giving a simultaneous treatment of electron correlation and spin᎐orbit coupling. The second, considerably less demanding approach, corresponds almost to a perturbational treatment, introducing spin᎐orbit coupling as a final step after the CI optimization by diagonalizing the resulting Hamiltonian matrix over CI states.