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ABSTRACT A method for computing quasi-relativistic two-component dispersion energies is developed and implemented in the TURBOMOLE program package. The method is based on the Casimir–Polder formula for dispersion energies, which… Click to show full abstract
ABSTRACT A method for computing quasi-relativistic two-component dispersion energies is developed and implemented in the TURBOMOLE program package. The method is based on the Casimir–Polder formula for dispersion energies, which occurs in symmetry-adapted perturbation theory. The method is applied to evaluate the dispersion energies of a small set of van der Waals complexes involving heavy elements such as gold, mercury and bismuth.
Keywords:
dispersion energies;
component computations;
dispersion;
relativistic two;
two component;
quasi relativistic
Journal Title: Molecular Physics
Year Published: 2017
Link to full text (if available)
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Journal Title: Molecular Physics
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!