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Ab initio conformational study of the CO ⃛H 2 van der Waals dimer
Author(s) -
Salazar Mary C.,
De Castro Alexandra,
Paz José L.,
Diercksen Geerd H. F.,
Hernández Antonio J.
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560550306
Subject(s) - supermolecule , van der waals force , ab initio , counterpoise , chemistry , dimer , ab initio quantum chemistry methods , computational chemistry , van der waals surface , water dimer , van der waals strain , quantum chemical , molecular physics , van der waals radius , atomic physics , physics , density functional theory , basis set , molecule , hydrogen bond , organic chemistry
Quantum chemical fully ab initio conformational calculations were performed for the weakly bound van der Waals CO ⃛H 2 dimer in the framework of the supermolecule approach. The counterpoise‐corrected interaction energies, computed through fourth‐order MBPT using the basis sets described recently by Sadlej, were in excellent agreement with results obtained with larger basis sets constructed to give accurate values for the electric moments and polarizabilities of CO and H 2 . The relative stability of the configurations studied here was collinear structures > parallel structure > T‐shaped structures. The collinear and parallel structures represent the most stable group of configurations. The present calculations show that they have values of D e between 5.89 and 10.66 meV. The T‐shaped structures represent relatively less stable configurations with values of D e between 0.84 and 2.92 meV. © 1995 John Wiley & Sons, Inc.