Solvation energies of the proton in ammonia explicitly versus temperature.

J Chem Phys

Laboratoire de Spectroscopie Atomique et Moléculaire, Faculté des Sciences, Université de Tunis El Manar, Campus Universitaire, 1060 Tunis, Tunisia.

Published: April 2017

We provide in this work, the absolute solvation enthalpies and the absolute solvation free energies of the proton in ammonia explicitly versus temperature. As a result, the absolute solvation free energy of the proton remains quite constant for temperatures below 200 K. Above this temperature, it increases as a linear function of the temperature: ΔG(H,T)=-1265.832+0.210 T. This indicates that a temperature change of 100 K would induce a solvation free energy change of 21 kJ mol. Thus, ignoring this free energy change would lead to a bad description of hydrogen bonds and an unacceptable error higher than 3.7 pK units. However, the absolute solvation enthalpy of the proton in ammonia is not significantly affected by a temperature change and, the room temperature value is -1217 kJ mol. The change of the solvation enthalpy is only within 3 kJ mol for a temperature change up to 200 K.

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http://dx.doi.org/10.1063/1.4979568DOI Listing

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