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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 50, 1983 - Issue 5
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Original Articles

An interaction potential for Cl-/H2O obtained from gradient calculations

D.G. Bounds IBM Department D55/996, Poughkeepsie, New York, 12062, U.S.A.; Department of Theoretical Chemistry, University of Oxford, 1 South Parks Road Oxford, OX1 3TG, England
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P.J. Bounds IBM Department D55/996, Poughkeepsie, New York, 12062, U.S.A.
Pages 1125-1132 | Received 31 May 1983, Accepted 30 Jun 1983, Published online: 23 Aug 2006
 
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Abstract

A simple (four sites on the water molecule) potential for Cl-/H2O has been generated from six gradient calculations. The potential is in reasonable agreement with the extensive SCF calculations of Dacre.

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