Topographical view of molecular electron-momentum densities

Kulkarni, Sudhir A. ; Gadre, Shridhar R. ; Pathak, Rajeev K. (1992) Topographical view of molecular electron-momentum densities Physical Review A, 45 (7). pp. 4399-4406. ISSN 1050-2947

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Topographies of ground-state electron-momentum densities (EMD's), γ(p), are studied for a number of diatomic as well as polyatomic molecules and compared with the corresponding separated atom-momentum densities with a view to bring out clearly the effect of bonding from a momentum-space standpoint. All possible critical points of rank three are seen to occur in the molecular EMD topology. Some linear molecules, in particular, are seen to possess a ring of stable critical points. Diatomic molecules constituted of atoms with exclusively s-type orbitals exhibit, in their γ(p) topography, a maximum at p=0. Whenever for any di- or polyatomic system γ(0) is maximal, it turns out to be a unique critical point, whereas for all other cases of criticality at p=0 a definite hierarchy, dictated solely by the criticality at the origin, in the nature of critical points elsewhere is observed. Criticality at p=0, while being imperative, is seen to have a direct bearing on the anisotropies in EMD that manifestly are chiefly characteristic of molecular, rather than separated-atom, EMD. Further, from studies carried out on some isoelectronic series of diversified polyatomic systems, a correlation between the curvatures associated with the p=0 criticality and distribution polarity is discovered.

Item Type:Article
Source:Copyright of this article belongs to American Physical Society.
ID Code:10452
Deposited On:03 Nov 2010 11:52
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