Anharmonic thermal motion of hydrogen atoms
This is a feasibility study of a possible influence of anharmonic thermal motion of hydrogen atom(s) on quantitative electron density distributions in single crystals of model compounds i.e. perchlorophenol and chloranilic acid. The direct aim of this project is to model the anharmonic motion of hydrogen atoms for compounds containing only one or two H-atoms by using high resolution variable temperature single crystal elastic neutron scattering data. The critical information obtained from the model of motion will then be used in the complementary high resolution X-ray charge density studies performed at the same temperatures. Thus, we will verify the influence of anharmonic thermal motion of H-atoms on other structural and electronic parameters such as, for example, the electron density distributions at the X-H covalent bonds and X-H...Acceptor hydrogen bonding. We propose to collect data at 90K and 200K. We request D19 with very large solid angle detector for the compound (perchlorophenol)with longer unit cell parameters and D9 for the chloranilic acid with shorter unit cell parameters. All measurements should be done with the maximal resolution of data.
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WOZNIAK Krzysztof; Caņadillas-Delgado, L.; FABELO ROSA Oscar Ramon; Maura Malinska; MOSSOU Estelle and SUTULA Szymon. (2018). Anharmonic thermal motion of hydrogen atoms. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.5-12-335
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