Internal stresses and chemical binding in the H molecule

Bamzai, Anjuli S. ; Deb, B. M. (1981) Internal stresses and chemical binding in the H molecule International Journal of Quantum Chemistry, 20 (6). pp. 1315-1329. ISSN 0020-7608

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Following an interpretive formalism presented earlier, chemical binding in the H2+ 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 H2 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 ≈ Req for certain specific points on the internuclear axis has been confirmed. As in the case of H2, chemical binding in H2+ 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.

Item Type:Article
Source:Copyright of this article belongs to John Wiley and Sons, Inc.
ID Code:9195
Deposited On:29 Oct 2010 11:24
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