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Ab initiocalculation of the intermolecular energy between two hydrogen molecules near the van der Waals minimum

✍ Scribed by E. Kochanski


Publisher
Springer
Year
1975
Tongue
English
Weight
479 KB
Volume
39
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Ab initio calculations of intermolecular
✍ F. J. Olivares Del Valle; S. Tolosa; A. Lopez PiΓ±eiro; A. Requena πŸ“‚ Article πŸ“… 1985 πŸ› John Wiley and Sons 🌐 English βš– 492 KB

Hartree-Fock computations of the potential surface of Ar-H, have been carried out and supplemented with calculations of the dispersion energy, with use of the counterpoise method to remove the basis set superposition error. The collinear and perpendicular bisector geometries are considered. The resu

Use of some predominant intermolecular (
✍ Josette Prissette; Elise Kochanski πŸ“‚ Article πŸ“… 1977 πŸ› Elsevier Science 🌐 English βš– 475 KB

in previous papers, we presented an evaluation of the dispersion energy, using a double perturbation scheme and an "Epstein-Nesbet partition" of the individual molecular harn~ton~n~ The purpose of the present work is to check whether such dispersion energies, added to the SCF supermolecuie energies,