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Classical Trajectory Study of Energy Transfer in Pyrazine-CO Collsions

机译:吡嗪-CO碰撞中能量转移的经典轨迹研究

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摘要

Classical trajectory calculations for collsions between vibrationally hot pyrazine (E = 40322 cm~(-1)) and room-temperature CO are compared with recent diode laser experiments. Ab initio calculations were carried out to determine parameters for the pairwise Lennard-Jones intermolecular potential. The trajectory results appear to show good qualitative agreement with preliminary experimental results. The highest #DELTA#E collisions occre when the CO happens to lie above the pyrazine plane just as the underlying CH wag executes an unusually high amplitude motion. Artificially doubling the length of the CO produces results for the angular momentum transfer to the CO molecule that look quite similar to those for angular momentum transfer to CO_2 in analogous pyrazine-CO_2 experments.
机译:将振动热吡嗪(E = 40322 cm〜(-1))与室温CO碰撞的经典轨迹计算与最近的二极管激光器实验进行了比较。进行从头算来确定成对的Lennard-Jones分子间势的参数。轨迹结果似乎与初步实验结果显示出良好的定性一致性。当CO恰好位于吡嗪平面上方时,最高的#DELTA#E碰撞发生,就像下面的CH摆动执行异常高振幅的运动一样。人工地将CO的长度加倍会产生将角动量转移到CO分子的结果,这与在相似的吡嗪-CO_2实验中将角动量转移到CO_2的结果非常相似。

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