Modified statistical method for intermolecular potentials. Combining rules for higher van der Waals coefficients
- 15 September 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (6) , 2372-2382
- https://doi.org/10.1063/1.1682318
Abstract
A modification of the Gordon‐Kim statistical method for calculating intermolecular potentials is presented, discussed, and shown to give a reasonable estimate of the whole potential curve for both like and unlike pairs of noble gas atoms. Rae's correction to the exchange energy is used, but double counting of the correlation energy is avoided by using the van der Waals energy in lieu of the statistical correlation energy at large internuclear separations. Simple but apparently reliable combining rules for the van der Waals C8 and C10 coefficients are derived and tested. Calculated interatomic potentials are given for all pairs of noble gas atoms.Keywords
This publication has 27 references indexed in Scilit:
- Estimation of dipole-quadrupole dispersion energiesThe Journal of Chemical Physics, 1973
- On the validity of a modified Buckingham potential for the rare gas dimers at intermediate distancesChemical Physics Letters, 1973
- Study of the potential curves of xenon with other rare gas atomsThe Journal of Chemical Physics, 1973
- A theory for the interactions between closed shell systemsChemical Physics Letters, 1973
- Interatomic correlation energy and the van der Waals attraction between two helium atomsChemical Physics Letters, 1971
- Theoretical Study of the van der Waals Forces in Alkali-Noble-Gas SystemsPhysical Review A, 1971
- Upper and Lower Bounds to Long-Range Intermolecular PotentialsThe Journal of Chemical Physics, 1969
- The Nature of Intermolecular ForcesAdvances in Chemical Physics, 1967
- New Methods for Calculating Long‐Range Intermolecular ForcesAdvances in Chemical Physics, 1967
- Van der Waals Potential in HeliumPhysical Review B, 1939