Model potential study of the interactions in Ar2, Kr2 and Xe2 dimers
- 20 August 1984
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 52 (6), 1495-1513
- https://doi.org/10.1080/00268978400102071
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.Keywords
This publication has 40 references indexed in Scilit:
- Compact contracted Gaussian‐type basis sets for halogen atoms. Basis‐set superposition effects on molecular propertiesJournal of Computational Chemistry, 1984
- Nonrelativistic and quasirelativistic model potential calculations on AgH and Ag2Journal of Computational Chemistry, 1983
- Improved a b i n i t i o effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimersThe Journal of Chemical Physics, 1981
- Two-Body, Spherical, Atom-Atom, and Atom-Molecule Interaction EnergiesAnnual Review of Physical Chemistry, 1980
- Linear-response theory within the density-functional formalism: Application to atomic polarizabilitiesPhysical Review A, 1980
- An accurate intermolecular potential for argonThe Journal of Chemical Physics, 1977
- Approximate relativistic corrections to atomic radial wave functions*Journal of the Optical Society of America, 1976
- First‐Order perturbation treatment of the short‐range repulsion in a system of many closed‐shell atoms or moleculesInternational Journal of Quantum Chemistry, 1976
- Note on an Approximation Treatment for Many-Electron SystemsPhysical Review B, 1934
- The Stark Effect from the Point of View of Schroedinger's Quantum TheoryPhysical Review B, 1926