A linear potential model of aqueous solvation energies

✍ Scribed by D.W. Davis

• Book ID: 103022372
• Publisher: Elsevier Science
• Year: 1982
• Tongue: English
• Weight: 535 KB
• Volume: 91
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(82)83091-1

✦ Synopsis

Solvaaon cncrgies orsingly and multiply chgcd aqueous metal cations arc prcdxtcd from calculswd poIcn11~11 ensrgws due to soIvcnt dipoles and to clcclron trsnsfcer. The formalism IS obuncd from lhc Hellmann-Tcynman theorem Salvation energies are often discussed III terms of the electrostatrc theory of Born [I]. Here, an electrostatic theory wiU bc derived from the generalized Hellmann-Feynman theorem [2]. The classical Born charging energies and macroscopic dielectric constant will be replaced by potential energies due to molec. ular dipoles and to electron transfer, As shown by Noyes [3], the salvation energy, or energy accomparrying the additron of a charged IOII to a solutron, may be analyzed usmg the followmg hypothetrcal process: (a) In the gas phase, an ion's net charge is removed reversibly by a change II) one of Its constituent nuclear charges (e.g. LI+ 3 He). (b) The resultant neutral atom or molecule is added to a solution. (c) III solution, the neutral is re-Cation ~el(exP.