Abstract
The total angular momentum dependence of variational transition states for several reactions without a potential energy barrier on the minimum energy path is illustrated. High-pressure thermal rate constants for Li ++(CH 3) 2O→Li +(CH 3) 2O and Li ++H 2O→Li +(H 2O) from 200 to 1000 K are obtained from flexible transition-state theory (FTST), with potential functions of Coriongiu, Clementi, Pretsch and Simon and of Clementi and Popkie, respectively. For Li +(H 2O) the canonically determined rate constants are 20–50% higher than the microcanonically determined ones, and for Li +(CH 3) 2O ≈ 55% higher. These differences are attributed to the strong dependence of the transition states on total angular momentum.
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