Ab initiocalculation of the intermolecular energy between two hydrogen molecules near the van der Waals minimum
β Scribed by E. Kochanski
- Publisher
- Springer
- Year
- 1975
- Tongue
- English
- Weight
- 479 KB
- Volume
- 39
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
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
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,