Collect. Czech. Chem. Commun.
2004, 69, 213-230
https://doi.org/10.1135/cccc20040213
Additivity of Absolute Entropies
Ivan Černušáka,*, Susan K. Gregurickb, Marjorie Roswellc, Carol A. Deakyned, H. Donald Brooke Jenkinse and Joel F. Liebmanb,*
a Department of Physical and Theoretical Chemistry, Faculty of Science, Comenius University, Mlynská dolina, SK-84215 Bratislava, Slovakia
b Department of Chemistry and Biochemistry, University of Maryland, Baltimore County, Baltimore, MD 21250, U.S.A.
c Center for Health Program Development and Management, University of Maryland, Baltimore County, Baltimore, MD 21250, U.S.A.
d Department of Chemistry, University of Missouri - Columbia, Columbia, MO 62511-7600, U.S.A.
e Department of Chemistry, University of Warwick, Coventry, CV7 7GG, West Midlands, U.K.
Abstract
Symmetry number-corrected entropies for a series of inorganic diatomic molecules were analyzed. We have considered molecules XY (X, Y = H, F, Cl, Br, I, Li, Na, K, Rb, Cs, B and Al). Based on the assumption of elemental additivity, the prediction of known entropy data is quite satisfactory (except for H2) and provides fairly reasonable estimates for data currently unavailable.
Keywords: Entropy; Pair additivity; Bond polarity; Diatomics; Thermodynamics; Estimation.
References: 22 live references.
