ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
The electronic Husimi distribution η(r↘,p↘) is a "fuzzy'' density in phase space. Sections through this function with a zero momentum variable (p↘;=0), are shown to be indicative of the spatial locations of chemical bonds and "free electron pairs'' in molecules. The distribution η(r↘;0) tends to focus on the inter-nuclear regions in position space. The Laplacian ∇2rη(r↘;0), of the function may be used to enhance its diffuse features. The argument is made that the momentum-space Hessian of the Husimi function at the momentum-origin (p↘=0), includes information about the "flexibility'' of the electrons and the anisotropy of the latter. The diagonalization of this tensor supplies a pictorial map of preferred directions of electrons in the low-momentum, i.e., "valence'' region of momentum space. Examples studied in this paper include the H2, N2, CH4, H2O, C2H4 and C6H6 systems in their Hartree–Fock approximation. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.472233
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