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The second‐order energy contribution from the spin–orbit interaction operator to the potential energy curve of Cr 2
Author(s) -
Vahtras Olav,
Ågren Hans,
Jørgensen Poul,
Jørgen Hans,
Jensen Aa.,
Helgaker Trygve
Publication year - 1992
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/qua.560410509
Subject(s) - potential energy , wave function , singlet state , energy (signal processing) , spin–orbit interaction , function (biology) , physics , operator (biology) , ground state , spin (aerodynamics) , orbit (dynamics) , field (mathematics) , atomic physics , quantum electrodynamics , quantum mechanics , chemistry , mathematics , excited state , thermodynamics , biochemistry , repressor , evolutionary biology , gene , transcription factor , engineering , biology , aerospace engineering , pure mathematics
The second‐order Rayleigh–Schrödinger energy correction to the Born–Oppenheimer potential energy due to the spin–orbit interaction can be expressed as a linear response function evaluated at zero frequency. We have calculated this energy contribution to the Cr 2 singlet ground state X 1 Σ + g potential energy function for a multiconfiguration self‐consistent field ( MCSCF ) wave function. The calculations show that the effect of spin–orbit interaction is small and of the same magnitude for the whole potential energy curve.