变分过渡态理论对O(~3p)+HI→OH+I反应速率常数的研究

VARIATIONAL TRANSITION STATE THEORY FOR REACTION RATE OF O(~3P) +HI→OH + I

本文用正则变分过渡态理论及改进的正则变分过渡态理论,计算了O(~3P)+HI→OH+I反应的速率常数。考虑了反应路径上的量子效应(即隧道贯穿及非经典反射效应)以及垂直于反应路径的振动非谐性,对结果进行了理论分析并与准经典轨线理论的结果和实验结果进行了比较。

In this paper, using canonical variational theory and improved canonical variationl theory, we studied and calculated the rate constants of col-linear reaction O(3P) + HI→OH + I. Quantum effects on reaction coordinate motion and anharmonicity effects in the direction orthogonal to the reaction coordinate were considered.The calculatedresults leads to good agreement with experiment.