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S+OH→SO+H 反应的量子动力学。

Quantum dynamics of the S+OH→SO+H reaction.

机构信息

Institut UTINAM, UMR CNRS 6213, University of Franche-Comté, 25030 Besançon cedex, France.

出版信息

J Chem Phys. 2010 Oct 14;133(14):144315. doi: 10.1063/1.3503502.

Abstract

First accurate quantum mechanical scattering calculations have been carried out for the S((3)P)+OH(X (2)Π)→SO(X (3)Σ(-))+H((2)S) reaction using a recent ab initio potential energy surface for the ground electronic state, X (2)A("), of HSO. Total and state-to-state reaction probabilities for a total angular momentum J=0 have been determined for collision energies up to 0.5 eV. A rate constant has been calculated by means of the J-shifting approach in the 10-400 K temperature range. Vibrational and rotational product distributions show no specific behavior and are consistent with a mixture of direct and indirect reaction mechanisms.

摘要

首次对 S((3)P)+OH(X (2)Π)→SO(X (3)Σ(-))+H((2)S) 反应进行了精确的量子力学散射计算,使用了最近的 HSO 基态 X (2)A(")的从头算势能面。对于总角动量 J=0,已确定了碰撞能高达 0.5 eV 的总反应概率和态到态反应概率。通过 J-转移方法计算了在 10-400 K 温度范围内的速率常数。振动和转动产物分布没有表现出特定的行为,与直接和间接反应机制的混合物一致。

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