Extrapolation of intermolecular interaction energies in weakly bound Van der Waals complexes

Journal of Computational Methods in Sciences and Engineering

Volumn 2, Issue 3-4, 2002, Pages 391-397

  Bichoutskaia, Elena ^a   Hodges, Matthew P ^a   Wheatley, Richard J ^a  

^a UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

ab initio; extrapolation; intermolecular potentials; Van der Waals

Indexed keywords

ARGON; CALCULATIONS; EXTRAPOLATION; GROUND STATE; MOLECULAR PHYSICS; MONOMERS; NEON; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; VAN DER WAALS FORCES;

AB INITIO; COULOMB INTERACTION ENERGY; GROUND STATE POTENTIAL; INTERMOLECULAR INTERACTION ENERGIES; INTERMOLECULAR POTENTIALS; TECHNOLOGICAL LIMITATIONS; VAN DER WAALS; VAN DER WAALS COMPLEX;

DIMERS;

EID: 0242453822     PISSN: 14727978     EISSN: None     Source Type: Journal    
DOI: 10.3233/JCM-2002-23-413     Document Type: Article

References (14)

1. S.M. Cybulski and R.R. Toczylowski, Ground state potential energy curves for He2, Ne2, Ar2, He-Ne, He-Ar and Ne-Ar: A coupled- cluster study, J. Chem. Phys. III, 10520-10528 (1999).
2. E. Clementi and G. Corongiu, Van der Waals interaction energies of helium, neon and argon with naphthalene, J. Phys. Chem. A. 105, 10379-10383 (2001).
3. A.R. Janzen and R.A. Aziz, An accurate potential energy curve for helium based on ab initio calculations, J. Chem. Phys. 107, 914-919 (1997).
4. R.A. Aziz and M.J. Slaman, The Ne-Ne interatomic potential revisited, Chem. Phys. 130, 187-194 (1989).
5. M. Keil, L.J. Danielson and P.J. Dunlop, On obtaining interatomic potentials from multiprop-erty fits to experimental data, J. Chem. Phys. 94, 296-309 (1991).
6. P.R. Herman, P.E. La Rocque and B.P. Stoicheff, Vacuum ultraviolet laser spectroscopy. V. Rovi-bronic spectra of Ar2 and constants of the ground and excited states, J. Chem. Phys. 89, 4535-4549 (1988).
7. J.-U. Grabow, A.S. Pine, G.T. Fraser, F.J. Lovas, R.D. Suenram, T. Emilsson, E. Arunan and H.S. Gutowsky, Rotational spectra and van der Waals potentials of Ne-Ar, J. Chem. Phys. 102, 1181-1187 (1995).
8. M.P. Hodges and R.J. Wheatley, Scaled perturbation theory for weak intermolecular forces: the helium dimer, accepted by J. Mol. Struct. (THEOCHEM).
9. R.J. Wheatley and S.L. Price, An overlap model for estimating the anisotropy of repulsion, Molec. Phys. 69, 507-533 (1990).
10. M.P. Hodges and R.J. Wheatley, Application of the overlap model to calculating correlated exchange energies, Chem. Phys. Lett. 326, 263-268 (2000).
11. P.W. Langhoff, R.G. Gordon and M. Karplus, Comparisons of dispersion force bounding methods with applications to anisotropic interactions, J. Chem. Phys. 55, 2126-2145 (1971).
12. A. Kumar and W.J. Meath, Pseudo-spectral dipole oscillator strengths and dipole-dipole and triple-dipole dispersion energy coefficients for HF, HC1, HBr, He, Ne, Ar, Kr and Xe, Molec. Phys. 54, 823-833 (1984).
13. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 4/05/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information. (2002),. http://www.emsl.pnl.gov:2080/forms/basisform.html.
14. D. Woon and T.H. Dunning, Jr., Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon, J. Chem. Phys. 103, 4572-4585 (1995).