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a bibo:Issue;
dcterms:medium ;
rdau:P60049 ;
rdau:P60050 ;
rdau:P60048 ;
dc:identifier "(DE-101)1328971856";
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a bibo:Article;
dc:title "XIII. Charge Deformation and Vibrational Smearing";
dcterms:creator _:node1jup961v3x47126660 .
_:node1jup961v3x47126660 gndo:preferredName "Hirshfeld, F. L." .
marcRole:aut _:node1jup961v3x47126661 .
_:node1jup961v3x47126661 gndo:preferredName "Hirshfeld, F. L." .
bibo:pageStart "168";
bibo:pageEnd "174";
dcterms:extent "7 S.";
dcterms:isPartOf ;
dcterms:description "Abstract: A tractable model for treating the vibrational smearing is provided by the convolution approximation, which divides the molecular charge into fragments that are assumed to move rigidly with the atomic nuclei. This model is of questionable validity for internal vibrations, the required charge decomposition is largely arbitrary, the atomic vibration amplitudes may not be well determined and rotational motion introduces special difficulties. These deficiencies are especially severe if we attempt, by means of a charge deformation model and least‐squares refinement, to derive static charge density maps from the X‐ray data. The greatest uncertainty occurs at the nuclear positions, around hydrogen atoms, or in groups undergoing large librational motion. Yet with suitable caution and a well tested deformation model, least‐squares refinement can yield more detailed and dependable charge‐density information than can Fourier methods."@de;
dcterms:license ;
wdrs:describedby .
dcterms:license ;
dcterms:modified "2024-05-13T18:26:32.000"^^xsd:dateTime .
dcterms:issued "2013";
bibo:issue "16.2013, 2‐3";
owl:sameAs .