EFFECT OF AVAILABLE VOLUMES ON RADIAL-DISTRIBUTION FUNCTIONS

Authors
ASTLEY T BIRCH GG DREW MGB RODGER PM WILDEN GRH
Citation
T. Astley et al., EFFECT OF AVAILABLE VOLUMES ON RADIAL-DISTRIBUTION FUNCTIONS, Journal of computational chemistry, 19(3), 1998, pp. 363-367
Citations number
14
Categorie Soggetti
Chemistry
Journal title
Journal of computational chemistry → ACNP
ISSN journal
01928651
Volume
19
Issue
3
Year of publication
1998
Pages
363 - 367
Database
ISI
SICI code
0192-8651(1998)19:3<363:EOAVOR>2.0.ZU;2-E
Abstract
The traditional method of analyzing solution structuring properties of solutes using atom-atom radial distribution functions (rdfs) can give rise to misleading interpretations when the volume occupied by the so lute is ignored. It is shown by using the examples of O(4) in alpha- a nd beta-D-allose that a more reliable interpretation of rdfs can be ob tained by normalising the rdf using the available volume, rather than the traditional volume of a spherical shell. (C) 1998 John Wiley & Son s, Inc.