ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
X-ray atomic form factors, f, have been calculated for crystalline and free-atom lithium using the same Gaussian-orbital basis and the same exchange-correlation potential in the local density approximation by the self-consistent linear combination of Gaussian orbitals (LCGO) method. The difference between f calculated for an Li crystal and f for free Li atoms is less than 0.8%, which is rather small. For free Li atoms the values of f deviate from those obtained by Hartree-Fock calculations by 1.5 to 3% for sin θ/λ 〈 1.2 Å-1.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0108767387099586
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