State-to-state rate coefficients for H + H_2

M. E. Mandy; P. G. Martin

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State-to-state rate coefficients for H + H_2

机译：H + H_2的状态间比率系数

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We have used the quasiclassical trajectory (QCT) method to determine state-to-state rate coefficients for all transitions among the 348 (#upsilon#,j) states of the ground electronic state (#SIGMA#_g~+) of the hydrogen molecule caused by collision with a hydrogen atom. Direct and indirect results were combined to give best possible rate coefficients within the quasiclassical approximation. Because energy transfer behavior differs for reactive and nonreactive channels and these channels are distinguishable classically, it is appropriate to consider separately the rate coefficients for each channel. Where available, quantum cross sections were incorporated into our calculation. The temperature dependence of the rate coefficients is parametrized over the temperature range 600 to 10 000 K. We use this complete set of state-to-state rate coefficients to test several scaling laws.

机译：我们已经使用准经典轨迹（QCT）方法来确定氢分子的基态电子状态（＃SIGMA＃_g〜+）的348（＃upsilon＃，j）个状态中所有跃迁的状态间速率系数与氢原子碰撞引起的。直接和间接结果相结合，以在准经典近似中提供最佳的速率系数。因为无功和无功通道的能量传递行为不同，并且这些通道在经典上是可区分的，所以适当地考虑每个通道的速率系数是适当的。在可行的情况下，将量子截面合并到我们的计算中。在600到10000 K的温度范围内，参数化了速率系数的温度依赖性。我们使用这套完整的状态间速率系数来测试几种缩放定律。

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《The Journal of Chemical Physics》 |1999年第16期|共10页
作者
M. E. Mandy; P. G. Martin;
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中图分类物理化学（理论化学）、化学物理学;
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State-to-state rate coefficients for H + H_2

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