Atom–atom potentials via electron gas theory
- 1 December 1986
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 85 (11) , 6579-6586
- https://doi.org/10.1063/1.451440
Abstract
The Gordon–Kim electron gas model is used to derive a set of short range repulsive potentials for homoatomic pairs containing atoms up to Kr. These potentials correlate extremely well with experimental van der Waals and nonbonded radii. Single exponential fits to the repulsive potentials are given, and are combined with an approximate dispersion energy term derived from experimental and theoretical atomic dipole polarizabilities and C6 constants to form a set of internally consistent atom–atom potentials of the exp-6 form.Keywords
This publication has 45 references indexed in Scilit:
- Chemical properties from the promoleculeThe Journal of Physical Chemistry, 1986
- A model for the geometries of Van der Waals complexesCanadian Journal of Chemistry, 1985
- Atom-atom potential analysis of the packing characteristics of carboxylic acids. A study based on experimental electron-density distributionsJournal of the American Chemical Society, 1982
- The electrostatic term in lattice-energy calculations: C2H2, CO2and C2N2Acta Crystallographica Section A, 1979
- On Si—O—Si configurations in silicatesActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1978
- A general analysis of noncovalent intermolecular interactionsJournal of the American Chemical Society, 1977
- Cristobalites and topologically-related structuresActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1976
- Intermolecular potential surfaces from electron gas methods. I. Angle and distance dependence of the He–CO2 and Ar–CO2 interactionsThe Journal of Chemical Physics, 1976
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974
- Upper and lower bounds to the van der Waals interactions between atomsJournal of Physics B: Atomic and Molecular Physics, 1969