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Internal stresses and chemical binding in the H 2 + molecule
Author(s) -
Bamzai Anjuli S.,
Deb B. M.
Publication year - 1981
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.560200614
Subject(s) - formalism (music) , molecule , chemistry , force field (fiction) , field (mathematics) , molecular physics , point particle , electrostatics , stress field , computational chemistry , atomic physics , classical mechanics , physics , chemical physics , quantum mechanics , thermodynamics , mathematics , art , musical , organic chemistry , finite element method , pure mathematics , visual arts
Following an interpretive formalism presented earlier, chemical binding in the H 2 +molecule has been studied in terms of the variations, with respect to R , of electrostatic field and stress components at five selected points on the interuclear axis. At three points phenomena analogous to those recorded earlier for H 2 have been observed. In particular, the existence of extremal relationships for the difference density field and the total field, as well as for the corresponding stresses, at R ≃ R eq for certain specific points on the internuclear axis has been confirmed. As in the case of H 2 , chemical binding in H 2 +occurs due to local variations of electrostatic pressure from point to point in such a manner as to cause the vanishing of either the total electrostatic force density or the difference force density at certain points on the internuclear axis.