From molecular electron density to electron momentum density

Pathak, Rajeev K. ; Gejji, Shridhar P. ; Gadre, Shridhar R. (1984) From molecular electron density to electron momentum density Physical Review A, 29 (6). pp. 3402-3405. ISSN 1050-2947

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The scope of the quasiclassical procedure previously used by us for estimating atomic-electron momentum densities exclusively from the knowledge of electron densities has been extended to diatomic molecules. This procedure yields a spherically averaged molecular-electron momentum density from which the corresponding Compton profile and <pn> expectation values may be computed. The procedure has been tested for the molecules H2 and N2. The Compton profiles and >pn< values thus obtained compare well with their wave-function and experimental counterparts.

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Deposited On:14 Mar 2012 07:49
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