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An alternative empirical model for the relationship between the bond valence and the thermal expansion rate of chemical bonds
Author(s) -
Sidey Vasyl
Publication year - 2015
Publication title -
acta crystallographica section b
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.604
H-Index - 33
ISSN - 2052-5206
DOI - 10.1107/s2052520615011579
Subject(s) - bond , chemical bond , valence bond theory , valence (chemistry) , thermodynamics , thermal , thermal expansion , materials science , chemistry , computational chemistry , statistical physics , economics , physics , organic chemistry , molecule , finance , molecular orbital
The relationship between the bond valence s and the thermal expansion rate of chemical bonds (d r /d T ) has been closely approximated by using the alternative three‐parameter empirical model (d r /d T ) = ( u + vs ) –1/ w , where u , v and w are the refinable parameters. Unlike the s –(d r /d T ) model developed by Brown et al. [(1997), Acta Cryst. B 53 , 750–761], this alternative model can be optimized for particular s –(d r /d T ) datasets in the least‐squares refinement procedure. For routine calculations of the thermal expansion rates of chemical bonds, the alternative model with the parameters u = −63.9, v = 2581.0 and w = 0.647 can be recommended.