Quantum mechanical calculation of thermodynamic functions of solvation of ammonium ions in water

Renato Contreras; Gilles Klopman

doi:10.1139/v85-293

journal article Jul 01, 1985

Quantum mechanical calculation of thermodynamic functions of solvation of ammonium ions in water

Renato Contreras Gilles Klopman

Canadian Journal of Chemistry Vol. 63 No. 7 pp. 1746-1749 · Canadian Science Publishing

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Abstract

The application of an extended version of the generalized Born formula including dielectric saturation effects, implemented within the SCF-CNDO/2 approximation, provides a complete set of data concerning the thermodynamics of solvation of some ammonium ions in water. The calculated free energies of solvation are in good agreement with experimental data. An estimation of the entropy and enthalpy of solvation is also given and satisfactory qualitative trends are obtained.

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Published: Jul 01, 1985
Vol/Issue: 63(7)
Pages: 1746-1749
License: View

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Cite This Article

Renato Contreras, Gilles Klopman (1985). Quantum mechanical calculation of thermodynamic functions of solvation of ammonium ions in water. Canadian Journal of Chemistry, 63(7), 1746-1749. https://doi.org/10.1139/v85-293

Quantum mechanical calculation of thermodynamic functions of solvation of ammonium ions in water

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