Collect. Czech. Chem. Commun. 2007, 72, 269-277

The Absolute Entropies of Alkali Metal Borides. Simple Patterns and High-Level Calculations

Ivan Černušáka,*, Martina Čukovičováa, Alexandra A. Asiamab, Susan K. Gregurickb, Paul A. Hooverb, Sarah C. Tsayb 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.


The validity of the recently enunciated average-entropy equation, using symmetry-corrected absolute entropies, was tested against the values obtained from the literature and from accurate quantum chemical calculations. We analyze this validity for the series of yet unexplored alkali metal borides MeB (Me = Li, Na, K, Rb, Cs).

Keywords: Entropy; Pair additivity; Alkali metal borides; Diatomics; Thermodynamics; Ab initio calculations.

References: 17 live references.