ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Calculations of the directional Compton profiles and the anisotropies of Compton scattering are reported, based on the density functional theory in the local density approximation, performed in the plane-wave basis, and using full, unscreened Coulomb potentials for both Li and H atoms. It is shown that converged results can be obtained without employing pseudopotentials, and the Compton profiles obtained are in excellent agreement with experiment. The influence of correlation on Compton profiles in LiH is found to be very weak. Possibilities (and limits) of extending the plane-wave calculations with the full Coulomb potentials to other atoms and substances are discussed. © 1997 John Wiley & Sons, Inc.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
