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Article Dans Une Revue Molecular Physics Année : 2012

Atomic C 6 dispersion coefficients: a four-component relativistic Kohn-Sham study

Résumé

We present C 6 homo- and heteroatomic dispersion coefficients for all closed-shell atoms of the periodic table based on dipole-dipole polarizabilities at imaginary frequencies calculated using our recent extension of the complex polarization propagator approach to the four-component relativistic Kohn-Sham approach. Lack of proper reference data bars definite conclusions as to which density functional shows the overall best performance, and we therefore call for state-of-the-art wave function-based correlated calculations of dispersion coefficients. Scalar relativistic effects are significant already for elements as light as zinc, whereas spin-orbit effects must be taken into account only for very heavy elements.
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hal-00880651 , version 1 (06-11-2013)

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David Sulzer, Patrick Norman, Trond Saue. Atomic C 6 dispersion coefficients: a four-component relativistic Kohn-Sham study. Molecular Physics, 2012, 110 (19-20), pp.2535-2541. ⟨10.1080/00268976.2012.709283⟩. ⟨hal-00880651⟩
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