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Effect of available volumes on radial distribution functions

✍ Scribed by Astley, Timothy; Birch, Gordon G.; Drew, Michael G. B.; Rodger, P. Mark; Wilden, Gareth R. H.

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 157 KB
Volume: 19
Category: Article
ISSN: 0192-8651
DOI: 10.1002/(sici)1096-987x(199802)19:3<363::aid-jcc9>3.0.co;2-r

No coin nor oath required. For personal study only.

✦ Synopsis

The traditional method of analyzing solution structuring

Ž

. properties of solutes using atom᎐atom radial distribution functions rdfs can give rise to misleading interpretations when the volume occupied by the solute Ž . is ignored. It is shown by using the examples of O 4 in ␣and ␤-D-allose that a more reliable interpretation of rdfs can be obtained by normalising the rdf using the available volume, rather than the traditional volume of a spherical shell.

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