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Ab initio calculations of intermolecular potentials. The ground state of the ArH 2 van der Waals molecule
Author(s) -
Olivares Del Valle F. J.,
Tolosa S.,
Piñeiro A. Lopez,
Requena A.
Publication year - 1985
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540060107
Subject(s) - counterpoise , van der waals force , ab initio , basis set , superposition principle , ground state , chemistry , intermolecular force , london dispersion force , ab initio quantum chemistry methods , van der waals molecule , van der waals surface , dispersion (optics) , molecule , atomic physics , hartree–fock method , van der waals strain , potential energy surface , molecular physics , computational chemistry , physics , van der waals radius , quantum mechanics , density functional theory , organic chemistry
Abstract Hartree–Fock computations of the potential surface of ArH 2 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.