Anab initio pair potential for the interaction between a water molecule and a formate ion |
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| Authors: | Kersti Hermansson George C. Lie Enrico Clementi |
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| Affiliation: | (1) Data Systems Division, Dept. 48B/MS 428, IBM Corporation, Neighborhood Road, 12401 Kingston, NY, USA |
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| Abstract: | The potential surface for the interaction between a rigid formate ion and a rigid water molecule has been investigated byab initio methods. An analytical potential expression was derived to fit the 591 calculated SCF energies. The global minimum on the surface is –16.3 kcal/mol and corresponds to a bifurcated bonding situation. |
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| Keywords: | Potential surface Water-formation SCF calculations |
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