Dynamical calculations of O(3P) + OH(2Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates,Physical Chemistry Chemical Physics

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Dynamical calculations of O(3P) + OH(2Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-09-22 , DOI: 10.1039/d1cp02488d
Sandip Ghosh ₁ , Rahul Sharma ₂ , Satrajit Adhikari ₁ , António J C Varandas _{3,

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Affiliation

We have carried out quantum dynamics calculations for the O + OH → H + O₂ reaction on the CHIPR [A. J. C. Varandas, J. Chem. Phys., 2013, 138, 134117] potential energy surface (PES) for ground state HO₂ using the fully coupled 3D time-dependent wavepacket formalism [S. Adhikari and A. J. C. Varandas, Comput. Phys. Commun., 2013, 184, 270] in hyperspherical coordinates. Reaction probabilities for J > 0 are calculated for different initial rotational states of the OH radical (v = 0; j = 0, 1). State-to-state as well as total integral cross sections and rate-coefficients are evaluated and compared with previous theoretical calculations and available experimental studies. Using the rate constant for the forward (hereinafter considered to be H + O₂ → O + OH) and backward (O + OH → H + O₂) reactions of this reactive system, the equilibrium constant of the reversible process [H + O₂ ⇌ O + OH] is calculated as a function of temperature and compared with previous experimental measurements.

中文翻译：

在超球面坐标中使用完全耦合的瞬态波包方法在 CHIPR 势能面上进行 O(3P) + OH(2Π) 反应的动力学计算

我们已经对 CHIPR 上的O + OH → H + O ₂反应进行了量子动力学计算[AJC Varandas, J. Chem. 物理。, 2013, 138 , 134117] 基态 HO _{2 的}势能面 (PES)使用完全耦合的 3D 时间相关波包形式[S. Adhikari 和 AJC Varandas，计算。物理。社区。, 2013, 184 , 270] 在超球面坐标中。对于OH 自由基的不同初始旋转状态，计算J > 0 的反应概率( v = 0; j= 0, 1)。对状态间以及总积分截面和速率系数进行评估，并与以前的理论计算和可用的实验研究进行比较。使用该反应体系的正向（以下称为 H + O ₂ → O + OH）和反向（O + OH → H + O ₂）反应的速率常数，可逆过程的平衡常数 [H + O ₂ ⇌ O + OH] 计算为温度的函数，并与之前的实验测量值进行比较。

更新日期：2021-09-22

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