In this letter we use X-ray scattering data of liquid water, as obtained by different experimental and theoretical-computational procedures, to address the problem of quantitative modeling of the scattering signal in liquids. In particular we investigate the accuracy of well optimized water models in reproducing top level X-ray experimental results and compare experimental data variations with the ones given by different theoretical-computational models. Results show that the experimental scattering data have an intrinsic noise which is comparable to the deviations of the theoretical-computational signals, hence suggesting that no reliable refinement based on scattering data is possible for such models. (C) 2008 Elsevier B.V. All rights reserved.
D'Abramo, M., Caminiti, R., Di Nola, A., Amadei, A. (2009). What can we learn by comparing experimental and theoretical-computational X-ray scattering data?. JOURNAL OF MOLECULAR LIQUIDS, 144, 9-12 [10.1016/j.molliq.2008.07.012].
What can we learn by comparing experimental and theoretical-computational X-ray scattering data?
AMADEI, ANDREA
2009-01-01
Abstract
In this letter we use X-ray scattering data of liquid water, as obtained by different experimental and theoretical-computational procedures, to address the problem of quantitative modeling of the scattering signal in liquids. In particular we investigate the accuracy of well optimized water models in reproducing top level X-ray experimental results and compare experimental data variations with the ones given by different theoretical-computational models. Results show that the experimental scattering data have an intrinsic noise which is comparable to the deviations of the theoretical-computational signals, hence suggesting that no reliable refinement based on scattering data is possible for such models. (C) 2008 Elsevier B.V. All rights reserved.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
