Canonical variational transition-state comparative study for M+( = Li+, Na+and K+) + H2O → [m·(H2O)]+association reactions

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The Canonical variational transition-state theory (CVTST) has been used in order to study the association reactions of three alkali-metal ions (Li+, Na+, K+) with a water molecule. Generalized transition states (GTS) are obtained by finding the maxima in the free enthalpy along the reaction path in the complete analytic potential-energy surfaces which include all inter- and intra-molecular geometrical parameters. The differences in the positions and energies of the GTS for the three reactions are observed to result mainly from differences in the entropic term -TΔS. The effect of temperature on these reactions is explained by carefully analysing the slopes for enthalpic ΔH and entropic -TΔS profiles along the reaction coordinate.
Original languageEnglish
Pages (from-to)241-245
JournalJournal of the Chemical Society - Faraday Transactions
Issue number2
Publication statusPublished - 1 Dec 1990


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