Model potential study of the interactions in Ar₂, Kr₂ and Xe₂ dimers

Abstract

Model potential (MP) method is used in SCF and dispersion energy calculations of weak interactions in Ar₂, Kr₂ and Xe₂ dimers. The calculated SCF interaction energies at van der Waals region are very close to the ones from the best available all-electron (AE) calculations. The performance of both Møller-Plesset (M-P) and Epstein-Nesbet (E-N) schemes of the dispersion energy calculation is studied. The SCF interaction energy augmented with the E-N dispersion energy agree quite well with experimental energies. |For the Xe₂ dimer the relativistic effects are included on the level of Cowan and Griffin's Relativistic Hartree-Fock (RHF) method and their influence on the total interaction energy in the van der Waals region is found to be quite substantial.

Additional information

Notes on contributors

Elżbieta Radzio

On leave of absence from the Department of Chemistry, Agricultural and Teachers University, 08-110 Siedlce, Poland.