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Planar study of H2O+Cl <-> HO+HCl reactions

机译：H2O + Cl <-> HO + HCl反应的平面研究

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摘要

The first four dimensional (4D) quantum scattering calculations on the tetra-atomic H2O + Cl <-> HO + HCl reactions are reported. With respect to a full (6D) treatment, only the planar constraint and a fixed length for the HO spectator bond are imposed. This work explicitly accounts for the bending and local HO stretching vibrations in H2O, for the vibration of HCl and for the in-plane rotation of the H2O, HO and HCl molecules. The calculations are performed with the potential energy surface of Clary et al. and use a Born - Oppenheimer type separation between the motions of the light and the heavy nuclei. State-to-state cross sections are reported for a collision energy range 0 - 1.8 eV measured with respect to H2O + Cl. For the H2O + Cl reaction, present results agree with previous (3D) non planar calculations and confirm that excitation of the H2O stretching promotes more reactivity than excitation of the bending. New results are related to the rotation of the H2O molecule: the cross sections are maximal for planar rotational states corresponding to 10 < M < 15, independently of the H2O initial vibrational state. At low collision energy (< 0.8 eV), product state analysis reveals wider rotational distributions for the HCl than for the OH products. For the HO + HCl reaction, the rotational excitation of the HO and HCl reactants does not significantly promote reaction. The water molecules are essentially formed in the fundamental,first bending and local stretching vibrational states.
机译：报道了四原子H 2 O + Cl-HO + HCl反应的前四维（4D）量子散射计算。对于完全（6D）处理，仅对HO观众键施加平面约束和固定长度。这项工作明确解释了H2O中的弯曲和局部HO拉伸振动，HCl的振动以及H2O，HO和HCl分子的面内旋转。计算是利用Clary等人的势能面进行的。并在轻核和重核的运动之间使用Born-Oppenheimer型分离。报告了相对于H2O + Cl测得的碰撞能量范围0-1.8 eV的状态间横截面。对于H2O + Cl反应，目前的结果与以前的（3D）非平面计算结果相符，并且证实了H2O拉伸的激发比弯曲的激发能促进更多的反应性。新的结果与H2O分子的旋转有关：与10

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