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Ab initio calculations of intermolecular potentials. The ground state of the ArH2 van der Waals molecule

✍ Scribed by F. J. Olivares Del Valle; S. Tolosa; A. Lopez Piñeiro; A. Requena

Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
492 KB
Volume
6
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 resulting potentials agree quite well with the actual experimental data.

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