State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J=0)
State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J=0)
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DOI：
10.1063/1.3525541
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发表时间：
2011-01-14
影响因子：
4.4
通讯作者：
Althorpe, Stuart C.
中科院分区：
文献类型：
--
作者：
Cvitas, Marko T.;Althorpe, Stuart C.
我们将最近开发的波包方法扩展到全维 [M. T. Cvitas 和 S. C. Althorpe，J. Phys。化学。 A 113, 4557 (2009)]用于计算AB + CD -> ABC + D 反应的状态到状态量子动力学，并且还提高了该方法的计算效率。这是通过引入一组新的乘积坐标、将克兰克-尼科尔森近似应用于分裂算子传播器的角动能部分以及使用对称适应的基到网格变换来评估势能表面上的积分来完成的。新扩展的方法在基准 OH + H-2 上进行了测试。 H2O + H 反应，它使我们能够通过适度的计算工作获得准确收敛的状态到状态反应概率（在 Wu-Schatz-Fang-Lendvay-Harding 势能表面上）。这些方法上的进步将使在不久的将来在该系统上有效计算州与州之间的微分截面成为可能。 (C) 2011 年美国物理研究所。 [doi:10.1063/1.3525541]
We extend to full dimensionality a recently developed wave packet method [M. T. Cvitas and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD -> ABC + D reactions and also increase the computational efficiency of the method. This is done by introducing a new set of product coordinates, by applying the Crank-Nicholson approximation to the angular kinetic energy part of the split-operator propagator and by using a symmetry-adapted basis-to-grid transformation to evaluate integrals over the potential energy surface. The newly extended method is tested on the benchmark OH + H-2. H2O + H reaction, where it allows us to obtain accurately converged state-to-state reaction probabilities (on the Wu-Schatz-Fang-Lendvay-Harding potential energy surface) with modest computational effort. These methodological advances will make possible efficient calculations of state-to-state differential cross sections on this system in the near future. (C) 2011 American Institute of Physics. [doi:10.1063/1.3525541]