THE ABSOLUTE ENTROPIES OF ALKALI METAL BORIDES. SIMPLE PATTERNS AND HIGH-LEVEL CALCULATIONS

From: Collection of Czechoslovak Chemical Communications | Date: February 1, 2007| Author: | Copyright information

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.

In paper1 we presented atomic equivalents for S*, i.e. quantities to be summed to obtain the desired molecular quantity. We included these quantities for B and ...

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