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A rigid‐rotor potential surface for the hydrogen molecule dimer
Author(s) -
Merrifield D. L.,
Ostlund N. S.
Publication year - 2009
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.560120829
Subject(s) - dimer , molecule , rigid rotor , intermolecular force , rotor (electric) , perturbation (astronomy) , water dimer , perturbation theory (quantum mechanics) , hydrogen , basis set , surface (topology) , chemistry , molecular physics , computational chemistry , hydrogen molecule , atomic physics , hydrogen bond , physics , quantum mechanics , mathematics , geometry , organic chemistry
A potential surface is presented for two interacting rigid‐rotor hydrogen molecules. The calculations include correlation effects by perturbation theory. A ghost orbital treatment is used to minimize limitations in the basis set. Ten intermolecular distances are included and the angular dependence of the interaction is presented in analytical form.