6533b872fe1ef96bd12d3715
RESEARCH PRODUCT
A study of coronene?coronene association using atom?atom pair potentials
José Sánchez-marínMercedes RubioEnrique Ortísubject
ChemistryDimerInteraction energyCondensed Matter PhysicsStationary pointAtomic and Molecular Physics and OpticsCoronenechemistry.chemical_compoundHypersurfaceAtomPhysics::Atomic and Molecular ClustersPhysical and Theoretical ChemistryAtomic physicsPair potentialEigenvalues and eigenvectorsdescription
A study of the coronene—coronene association using different interaction potentials based on an atom-atom pair potential proposed by Fraga has been performed. The interaction potentials employed differ in the way the electrostatic and/or dispersion contributions are computed. The influence of both contributions on the geometries predicted for the coronene dimer is discussed in order to analyze the effectiveness of the different interaction potentials. The stationary points found in each interaction energy hypersurface are characterized by calculating the Hessian eigenvalues. Results are discussed in the light of those previously reported for the benzene dimer. Stacked-displaced structures are suggested to be the preferred conformations for the coronene—coronene association. © 1996 John Wiley & Sons, Inc.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1996-02-15 | International Journal of Quantum Chemistry |