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XIV. Static Versus Dynamic Densities
Author(s) -
Coppens Philip,
Stevens Edwin D.
Publication year - 1977
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1002/ijch.197700030
Subject(s) - extrapolation , chemistry , limit (mathematics) , resolution (logic) , statistical physics , thermal , computational physics , expression (computer science) , thermodynamics , statistics , mathematical analysis , physics , mathematics , artificial intelligence , computer science , programming language
Experimental density maps are affected by both thermal smearing and limited resolution. The two effects commute and have to be introduced in theoretical density maps for a quantitative comparison between theory and experiment. An appropriate procedure is discussed and some applications are given. The error expression for the thermally smeared multipolar density is given. No error analysis exists for the thermally deconvoluted “at rest” density at infinite resolution, which corresponds to an extrapolation beyond the limit of experimental information.