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arXiv 0812.3866physics.chem-ph
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H2-H2碰撞的量子计算:从超冷到热能

Quantum calculations of H2-H2 collisions: from ultracold to thermal energies

Goulven Quéméner, Naduvalath Balakrishnan

摘要:

我们提出了两个para-H2分子之间的碰撞从低(1 mK)到高碰撞能量(1 eV)的量子动力学。计算进行使用量子散射代码,解决了时间无关的薛定谔方程在其全维没有任何去耦近似。在计算中使用Boothroyd等人[J.Chem.Phys.116,666(2002)]开发的H4体系的六维势能面。弹性,非弹性和状态到状态的截面以及速率系数从T = 1 K到400 K从我们的计算得到的比较与现有的实验和理论结果。总体而言,与以往的研究取得了良好的一致性。

英文摘要:

We present quantum dynamics of collisions between two para-H2 molecules from low (1 mK) to high collision energies (1 eV). The calculations are carried out using a quantum scattering code that solves the time-independent Schrodinger equation in its full dimensionality without any decoupling approximations. The six-dimensional potential energy surface for the H4 system developed by Boothroyd et al. [J. Chem. Phys. 116, 666 (2002)] is used in the calculations. Elastic, inelastic and state-to-state cross sections as well as rate coefficients from T = 1 K to 400 K obtained from our calculations are compared with available experimental and theoretical results. Overall, good agreement is obtained with previous studies.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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