ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Relations between wave-mechanically calculated moments of momentum 〈pn〉, with n = 2, 1, and - 1, for some light diatoms are first compared with electron density approximations given by In = ∫{ρ(r)}1 + n/3. Whereas the ratios 〈pn〉/In are predicted by semiclassical theory as 5.74, 2.32, and 0.48, respectively, the calculated values with densities of Hartree-Fock-Roothaan quality are 6.36, 2.38, and 0.42, respectively. Polyatomics, including the almost spherical XHn molecules, are then considered, with some attention focusing on methane, followed by a comparison between some empirical results for the Compton profile of hydrocarbons and the bond profile C—H related to the methane Compton line shape. Some understanding of the empirical results of Eisenberger and Marra is thereby gained. After a brief discussion of momenta in graphite, we consider the electron-electron pair function of polyacetylene in momentum space in relation to that in a three-dimensional electron liquid, such pair correlation being related to plasmon dispersion.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560300734
