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首页> 外文期刊>Journal of Chemical Physics >Quantum dynamics of rovibrational transitions in H2-H2 collisions: Internal energy and rotational angular momentum conservation effects
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Quantum dynamics of rovibrational transitions in H2-H2 collisions: Internal energy and rotational angular momentum conservation effects

机译：H2 -H2 碰撞中振动过渡的量子动力学：内能和旋转角动量守恒效应

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摘要

We present a full dimensional quantum mechanical treatment of collisions between two H2 molecules over a wide range of energies. Elastic and state-to-state inelastic cross sections for ortho-H2 + para-H2 and ortho-H2 + ortho-H2 collisions have been computed for different initial rovibrational levels of the molecules. For rovibrationally excited molecules, it has been found that state-to-state transitions are highly specific. Inelastic collisions that conserve the total rotational angular momentum of the diatoms and that involve small changes in the internal energy are found to be highly efficient. The effectiveness of these quasiresonant processes increases with decreasing collision energy and they become highly state-selective at ultracold temperatures. They are found to be more dominant for rotational energy exchange than for vibrational transitions. For non-reactive collisions between ortho- and para-H2 molecules for which rotational energy exchange is forbidden, the quasiresonant mechanism involves a purely vibrational energy transfer albeit with less efficiency. When inelastic collisions are dominated by a quasiresonant transition calculations using a reduced basis set involving only the quasiresonant channels yield nearly identical results as the full basis set calculation leading to dramatic savings in computational cost. © 2011 American Institute of Physics Article Outline INTRODUCTION THEORY RESULTS Computational details Ortho-ortho calculations Vibrational relaxation rate coefficients Ortho-para calculations CONCLUSION
机译：我们提出了在宽范围的能量范围内两个H2 分子之间碰撞的全尺寸量子力学处理。针对不同的初始振动，计算了邻-H2 +对-H2 和邻-H2 +邻-H2 碰撞的弹性和状态间非弹性截面分子水平。对于快速激发的分子，已经发现状态间转换是高度特异性的。发现保留硅藻的总旋转角动量并且涉及内部能量的微小变化的非弹性碰撞是非常有效的。这些准共振过程的有效性随着碰撞能量的降低而提高，并且在超冷温度下具有高度的状态选择性。发现它们在旋转能量交换方面比振动过渡方面更占优势。对于禁止旋转能量交换的邻和对H2 分子之间的非反应性碰撞，准共振机理涉及纯振动能量传递，尽管效率较低。当非弹性碰撞被准谐振过渡计算所占优势时，使用仅涉及准谐振信道的简化基集可产生与完全基集计算几乎相同的结果，从而可显着节省计算成本。 ©2011美国物理研究所文章提纲介绍理论结果计算细节邻-邻计算振动弛豫率系数邻-对计算结论

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  • 来源
    《Journal of Chemical Physics》 |2011年第21期|p.1-11|共11页
  • 作者

    S. Fonseca dos Santos; N. Balakrishnan; S. Lepp; G. Quéméner; R. C. Forrey; R. J. Hinde; P. C. Stancil;

  • 作者单位

    Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA;

    Department of Chemistry, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA;

    Department of Physics, University of Nevada Las Vegas, Las Vegas, Nevada 89154, USA;

    JILA, University of Colorado and National Institute of Standards and Technology, Boulder, Colorado 80309-0440, USA;

    Department of Physics, Penn State University, Berks Campus, Reading, Pennsylvania 19610-6009, USA;

    Department of Chemistry, University of Tennessee, Knoxville, Tennessee 37996, USA;

    Department of Physics and Astronomy and the Center for Simulational Physics, University of Georgia, Athens, Georgia 30602, USA;

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  • 正文语种 eng
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  • 关键词

    hydrogen neutral molecules; molecule-molecule collisions; rotational-vibrational energy transfer;

    机译：氢中性分子;分子-分子碰撞;旋转振动能量转移;

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