Correlation energy and dispersion interaction in the ab initio potential energy curve of the neon dimer
Laimutis Bytautas1, Klaus Ruedenberg
1Department of Chemistry and Ames Laboratory, U.S. DOE, Iowa State University, Ames, Iowa 50011, USA.
Abstract:
A close approximation to the empirical potential energy curve of the neon dimer is obtained by coupled-cluster singles plus doubles plus noniterative triples calculations by using nonaugmented correlation-consistent basis sets without counterpoise corrections and complementing them by three-term extrapolations to the complete basis set limit. The potential energy is resolved into a self-consistent-field Hartree-Fock contribution and a correlation contribution. The latter is shown to decay in the long-range region in accordance with the empirical dispersion expansion.
More Related Videos
08:44Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
Published on: August 22, 2017
12:11Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Related Concept Videos
Van der Waals Interactions
Intermolecular Forces and Physical Properties
Comparing Intermolecular Forces: Melting Point, Boiling Point, and Miscibility
Temporary attractive forces like dispersion are present in all molecules, whether they are polar or nonpolar. They...
Molecular Geometry and Dipole Moments
Bond Dissociation Energy and Activation Energy
Energy Diagrams, Transition States, and Intermediates
