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Ion solvation energies from density functional theory
Author(s) -
Contreras Renato R.,
Aizman Arie J.
Publication year - 1991
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560400828
Subject(s) - solvation , ion , chemistry , monatomic gas , density functional theory , electrostatics , ionic bonding , atomic physics , ionic radius , radius , chemical physics , computational chemistry , physics , computer security , organic chemistry , computer science
Electrostatic solvation energies of singly charged monoatomic ions may be predicted from the knowledge of an electrostatic potential buildup from a physically meaningful ionic radius. Since the asymptotic behavior of the electrostatic potential for cations and anions do not follow the same pattern, different methodologies are needed. The reaction field potential required for the calculation of Born's solvation energies of singly charged cations may be obtained from the simple Thomas–Fermi–Dirac theory, based on the condition that the electrostatic potential of the ground‐state atomic ions do exactly equal the negative of their chemical potentials. For singly charged anions, electrostatic solvation energies may be directly obtained from Sen–Politzer electrostatic potentials. Numerical results are presented for two representative series of ions and compared with experimental data.