ISSN:
1600-5724
Source:
Crystallography Journals Online : IUCR Backfile Archive 1948-2001
Topics:
Chemistry and Pharmacology
,
Geosciences
,
Physics
Notes:
The zero-point vibrational average of molecular form factors for diatomic molecules is treated as an observable from X-ray diffraction measurements. This model allows exploration of the influence of a single internal vibration on FBragg(S). It is found that when anharmonic terms in the atomic vibration are included, then deconvolution to the static form factor, F(S;Re) is achieved. Neglect of the anharmonic terms gives rise to spurious sharp dipole features in the heavy-pseudo-atom charge densities, but not to the H-pseudoatom charge density. Non-rigid terms in the pseudoatoms are virtually negligible except for H where the non-rigid effect is as large as 6% in the hydrogen quadrupole scattering factor. The diatomic molecules studied include N2(1Σg+), CO(1Σ+), BF(1Σ+) and FH(1Σ+).
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1107/S0567739479001108
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