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Long‐range interaction between 1 s and 2 s or 2 p hydrogen atoms
Author(s) -
Kołos W.
Publication year - 1967
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.560010206
Subject(s) - bond dissociation energy , atomic physics , ground state , dissociation (chemistry) , chemistry , hydrogen , perturbation theory (quantum mechanics) , interaction energy , potential energy , physics , quantum mechanics , molecule
Abstract Long‐range interaction energy between two hydrogen atoms has been computed in the second order of the perturbation theory. All states of the system arising when one of the atoms is in the 1 s and the other in the 2 s or 2 p state have been considered. The energy represented by a series expansion in inverse powers of the internuclear distance, R , has been computed up to the terms in R −8 . The results are believed to give reliable interaction energies for R > 15 a.u. Accurate interaction energy for two ground‐state hydrogen atoms has also been obtained up to the terms in R −10 . Results for the B ′ 1 ∑ u +state are employed to discuss the experimental ground‐state dissociation energy of H 2 , D 2 , and HD. For H 2 all values of the dissociation energy obtained from various experimental absorption limits, by using the computed potential energy curve to separate off the effect of rotation, are shown to be satisfactorily consistent. The resulting total energy of H 2 is, however, higher than the most accurate theoretical value.