Gregory S. Ezra: A Festschrift from Theoretical Chemistry by Srihari Keshavamurthy, Stephen Wiggins

By Srihari Keshavamurthy, Stephen Wiggins

In this Festschrift devoted to the sixtieth birthday of Gregory S. Ezra, chosen researchers in theoretical chemistry current study highlights on significant advancements within the box. initially released within the magazine Theoretical Chemistry debts, those impressive contributions at the moment are on hand in a hardcover print layout, in addition to a different digital variation. This quantity presents worthy content material for all researchers in theoretical chemistry and may specifically profit these examine teams and libraries with restricted entry to the journal.

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The RTs sample a large region of the potential between the two barriers, thus Fig. 5 Polar representation of RT1 (red line). Overlaid are the potential contours, where the radius corresponds to qF and the angle to the out-of-plane angle (for a projection onto the (qF , q1 ) plane) and the in-plane angle (for a projection onto the (qF , q2 ) plane) of hydrogen displacement. The dashed circles denote the potential barrier, the bold line the IRC. The roam occurs in a (qF , q1 ), b (qF , q2 ) , c (qF , q1 , q2 ) (projection onto (qF , q1 )), d (qF , q1 , q2 ) (projection onto (qF , q2 )) Fig.

4). In this approach, the reactive DOF is allowed to couple to the other DOFs present in the system, and an improved representation of the reactive flux is obtained. By employing variational TST (VTST [38]), a routine for the derivation of a “good” DS is available which Fig. 7 Roaming trajectories avoiding the col and the oxirene intermediate, for the 2D representation of the model. The quantities ΔqTS and ΔqOxirene quantify the point of closest approach of the RT to the transition state and the oxirene intermediate when the trajectory follows the general direction of the IRC.

Vo ω (39) (40) 13 Theor Chem Acc (2014) 133:1536 (o) approximate ground state Wigner function ρW at the barrier in phase space leads to an overestimate of the exponential rate dependence. The result of the present analysis is, however, much better than a classical Boltzmann-like estimate, based on an effective temperature kB T = ω/2, which gives an exponential factor of exp(−2Vo / ω). The √ prefactor in Eq. 15) is significantly smaller than the corresponding WKB factor (~52). Although the results of our analysis do not quantitatively reproduce the WKB tunneling rate, the scaling of both the prefactor and exponent with the problem’s relevant dimensionless parameter Vo / ω are correctly reproduced.

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