Abstract
Isomeric proton transfer through a water molecule is studied using ab initio calculations. An important nuclear and electronic relaxation is obtained in the transition state structure when the solvent molecules which cause the non-specific effect are considered using the continuum model. In solution, the transition structure shows a clear ion pair nature. The validity of the separation between the chemical system and the solvent is discussed. © 1994.
Original language | English |
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Pages (from-to) | 23-26 |
Journal | Chemical Physics Letters |
Volume | 223 |
Issue number | 1-2 |
DOIs | |
Publication status | Published - 10 Jun 1994 |