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Computed Heats of Formation
Computed heats of formation for 1-4. We have used our density functional procedure 1 to compute the heats of formation of the compounds 1 - 4, in response to a request from R. Naylor (Allegany Ballistics Laboratory). The vibrational energies were determined from the molecular stoichiometries 2. The density functional calculations give the gas phase heat of formation, which we convert to the liquid and solid state values by subtracting, respectively, the heat of vaporization and the heat of sublimation. These are obtained by means of relationships that we have developed involving the computed electrostatic potential on the molecular surface 3,4.
Application of the High Temperature Calorimeter to the Determination of the Heats of Formation of Na-Sn and Li-Sn Alloys
A method has been devised for using the high frequency induction coil as a high temperature calorimeter. The method enables one to determine the heat effects produced at high temperatures. The method has been applied to the determination of the heats of formation of the alloys Na-Sn and Li-Sn. The average heat of formation (delta H) determined for Na-Sn is -9.63 +/= 0.40 hilocalories per mole at 8730 K. This value becomes -10.6 +/= 0.6 kilocalories per mole when extrapolated to 298 deg K. The average heat of formation (delta H) determined for Li-Sn is -17.57 +/= 0.83 kilocalories per mole at 850 deg K. This value becomes -18.62 +/= 1.50 kilocalories per mole when extrapolated to 298 deg K. These results are compared with the results of other investigators.
