Transition state structure of the formic
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JosΓ© L. AndrΓ©s; AgustΓ LledΓ³s; Juan BertrΓ‘n
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Article
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1994
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Elsevier Science
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English
β 307 KB
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