Zanchet Alexandre, Halvick Philippe, Rayez Jean-Claude, Bussery-Honvault Béatrice, Honvault Pascal
Laboratoire PALMS, UMR CNRS 6627, University Rennes 1, 35042 Rennes Cedex, France.
J Chem Phys. 2007 May 14;126(18):184308. doi: 10.1063/1.2731788.
First quasiclassical trajectory calculations have been carried out for the C(3P)+OH(X 2Pi)-->CO(X 1Sigma+)+H(2S) reaction using a recent ab initio potential energy surface for the ground electronic state, X 2A', of HCO/COH. Total and state-specific integral cross sections have been determined for a wide range of collision energies (0.001-1 eV). Then, thermal and state-specific rate constants have been calculated in the 1-500 K temperature range. The thermal rate constant varies from 1.78x10(-10) cm3 s-1 at 1 K down to 5.96x10(-11) cm3 s-1 at 500 K with a maximum value of 3.39x10(-10) cm3 s-1 obtained at 7 K. Cross sections and rate constants are found to be almost independent of the rovibrational state of OH.
利用最近针对HCO/COH基态X²A'的从头算势能面，对C(³P)+OH(X²Π)→CO(X¹Σ⁺)+H(²S)反应进行了首次准经典轨迹计算。已确定了广泛碰撞能量范围（0.001 - 1 eV）下的总积分截面和态分辨积分截面。然后，计算了1 - 500 K温度范围内的热速率常数和态分辨速率常数。热速率常数在1 K时为1.78×10⁻¹⁰ cm³ s⁻¹，在500 K时降至5.96×10⁻¹¹ cm³ s⁻¹，在7 K时达到最大值3.39×10⁻¹⁰ cm³ s⁻¹。发现截面和速率常数几乎与OH的转动振动态无关。
