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R F Pettifer

Publications and source records attributed to R F Pettifer.

4 recordsLinked to original sources
PubMed2006

Verifying DiffEXAFS measurements with differential X-ray diffraction.

Differential EXAFS (DiffEXAFS) is a novel technique for measuring atomic perturbations on a local scale. Here a complementary technique for such studies is presented: differential X-ray diffraction (DiffXRD), which may be used to independently verify DiffEXAFS results whilst using exactly the same experimental apparatus and measurement technique. A test experiment has been conducted to show that DiffXRD can be used to successfully determine the thermal expansion coefficient of SrF(2).

Reproducibility of Results↗
PubMed2006

Calibration of spectra from dispersive XAS beamlines.

The DXAS Calibration computer program provides a quantitative and automated solution to the problem of calibrating spectra from dispersive XAS beamlines. Such spectra, obtained in arbitrary energy units, are calibrated with respect to the absorption features of a supplied reference spectrum, which has been obtained under similar conditions on a calibrated beamline. In addition to basic energy coordinate transformation parameters, DXAS Calibration supplies instrument corrections to compensate for mismatches in instrument response functions between the dispersive and reference beamlines.

Equipment Failure Analysis↗
PubMed1989

Extended X-ray absorption fine structure (EXAFS) investigations of model compounds for zinc enzymes.

A test of the ability of extended X-ray absorption fine structure (EXAFS) to determine structural information with specific reference to zinc sites in enzymes has been made. X-ray absorption spectra of 18 compounds of zinc have been measured and the nearest-neighbour scattering has been interpreted using a Fourier transform and an ab initio technique. Empirical Zn-N, Zn-O, Zn-S and Zn-Cl amplitude and phase functions have been extracted from Zn(C3H4N2)4(ClO4)2, ZnO, Zn(S2COC2H5)2 and [N(CH3)4]2[ZnCl4], respectively and tabulated as a function of the wavevector with respect to 9660.0 eV X-ray energy. These amplitude and phase functions were then tested with respect to the other 14 compounds. For a single species of atoms in the first coordination shell the interatomic distances can be established to +/- 0.5 pm (+/- 5 x 10(-3) A) whilst when mixed shells exist errors in distances are +/-4 pm (+/- 40 x 10(-3) A). Coordination numbers are given to +/- 16% for the single species case a and +/- 25% for the mixed coordination case. Using the theoretical amplitude and phase functions of McKale et al. [(1988) J. Am. Chem. Soc. 110, 3763-3768] the deduced distances are systematically too small by an average of 0.6 pm (6 x 10(-3) A). The errors in the coordination numbers are 18%.

Enzymes↗