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Foulis, D.L.; Pettifer, R.F.; Natoli, C.R.; Benfatto, M.
2nd European Conference on Progress in X ray Synchrotron Radiation Research1990
2nd European Conference on Progress in X ray Synchrotron Radiation Research1990
AbstractAbstract
[en] Using the recently implemented and tested non-muffin-tin scattered-wave method of Natoli et al. we calculated the Cr K-edge XANES of the model system chromium hexacarbonil, to determine the size and nature of non-muffin-tin corrections, and to get some idea of the seriousness of the remaining approximations in current ab initio calculations. After summarizing progress with the non-muffin-tin method the results of calculations of chromium hexacarbonyl are presented, discussing their significance and the implications for XANES calculations in general. In particular a previously hidden sensitivity of the results to detail of the construction of the one-electron potential is reported
Source
Balerna, A.; Bernieri, E.; Mobilio, S. (eds); Societa Italiana di Fisica (SIF), Bologna (Italy); Conference Proceedings; no. 25; 1041 p; 1990; p. 27-30; Societa' Italiana di Fisica; Bologna (Italy); 2. European Conference on Progress in X Ray Synchrotron Radiation Research; Rome (Italy); 2-6 Oct 1989
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