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首页> 外文期刊>The Astrophysical journal >STATE-TO-STATE QUANTUM WAVE PACKET DYNAMICS OF THE LiH + H REACTION ON TWO AB INITIO POTENTIAL ENERGY SURFACES
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STATE-TO-STATE QUANTUM WAVE PACKET DYNAMICS OF THE LiH + H REACTION ON TWO AB INITIO POTENTIAL ENERGY SURFACES

机译:两个AB势能表面上LiH + H反应的状态间量子波动力学

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The dynamics and kinetics of the LiH + H reaction have been studied by using an accurate quantum reactive time-dependent wave packet method on the ab initio ground electronic state potential energy surfaces (PES) developed earlier. Reaction probabilities for the two possible reaction channels, the LiH?+?H→ H2?+?Li depletion process and the LiH + H→H + LiH hydrogen exchange reaction, have been calculated from 1?meV up to 1.0?eV collision energies for total angular momenta J from 0 to 80. State-to-state and total integral cross sections for the LiH-depletion and H-exchange channels of the reaction have been calculated over this collision energy range. It is found that the LiH-depletion channel is dominant in the whole range of collision energies for both PESs. Accurate total rate coefficients have been calculated on both surfaces from 100?K to 2000?K and are significantly larger than previous empirical estimates and previous J-shifting results. In addition, the present accurate calculations present noticeable differences with previous calculations using the centrifugal sudden approximation.
机译:通过在较早开发的从头算起的电子态势能面(PES)上使用精确的量子反应时间相关波包方法,研究了LiH + H反应的动力学和动力学。从1?meV到1.0?eV的碰撞能量计算了LiH2 +?H→H2?+?Li耗尽过程和LiH + H→H + LiH氢交换反应这两个可能的反应通道的反应概率对于从0到80的总角矩J,已经计算了在该碰撞能量范围内反应的LiH耗尽和H交换通道的状态间和总积分截面。发现在两个PES的整个碰撞能量范围内,LiH耗尽通道占主导地位。已经在两个表面上计算出了从100?K到2000?K的准确的总速率系数,该系数明显大于以前的经验估计和先前的J位移结果。此外,当前的精确计算与使用离心突然逼近的先前计算存在明显差异。

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