Temperature Dependence of the Reaction HCl + OH → Cl + H₂O between 140 and 1100 K

Abstract

Temperature dependence of the molecule-radical reaction HCl + OH ! Cl + H 2 O at temperatures between 140 and 1100 K is studied using a quasiclassical trajectory method. Potential energy surfaces are formulated using pair-wise additive two-body, nonadditive three-body, and four-body analytic forms and long-range interactions. At temperatures above 300 K, the reaction occurs by direct collisions and the calculated rate constant fits the Arrhenius equation k dir = 4.85 × 10 −12 exp.(−631 AE 10/T) cm 3 /molecule/s. At temperatures below 300 K, the reaction is driven by an attractive potential and occurs through the formation of a ClH…OH collision complex, which is sufficiently long-lived to enhance quantum mechanical tunneling of the H atoms. The sum of the direct and complex-mode reaction rates effectively describes the reaction occurring at temperatures in the 140-1100 K temperature range.

Energy Transfer and Bond Dissociation in the o‐chlorotoluene + H2/Cl2/HCl Collisions

“…The total energy content of OCT is deposited initially in the C-H m and C-Cl bonds. 21,36 The dynamics of C-Cl bond dissociation in OCT + H 2 is displayed in Figure 6. Bond dissociations begin when E T is gradually increased to 61370 cm −1 and distributed between the C-Cl and C-H m bonds, as 30860 (3.827 eV) and 30510 cm −1 (3.783 eV), respectively.…”

“…21,36 Distance, Å The dissociation occurs when E T is greater than 60000 cm −1 (approximately 7.4 eV) and distributes nearly equally between the C-Cl and C-H m vibrations.…”

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