Premium
Spin–orbit and correlation effects in platinum hydride (PtH)
Author(s) -
Sjøvoll Merethe,
Fagerli Hilde,
Gropen Odd,
Almlöf Jan,
Olsen Jeppe,
Helgaker Trygve U.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)68:1<53::aid-qua2>3.0.co;2-x
Subject(s) - hamiltonian (control theory) , electronic correlation , spin–orbit interaction , formalism (music) , multireference configuration interaction , chemistry , electron , hamiltonian matrix , wave function , atomic physics , configuration interaction , quantum mechanics , physics , molecule , mathematics , symmetric matrix , eigenvalues and eigenvectors , art , mathematical optimization , musical , visual arts
The low‐lying electronic states of PtH were studied by all‐electron one‐ and 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. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 53–64, 1998