Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
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 Cr2 singlet ground state X1 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.
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