Quantum wave packet and quasiclassical trajectory studies of the reaction H(2S) + CH(X2Π; v = 0, j = 1) → C(1D) + H2(X1 ): Coriolis coupling effects and stereodynamics

The quantum mechanics (QM) and quasiclassical trajectory (QCT) calculations have been carried out for the title reaction with the ground minimal allowed rotational state of CH (j = 1) on the 1 ¹A′ potential energy surface. For the reaction probability at total angular momentum J = 0, a similar trend of the QM and QCT calculations is observed, and the QM results are larger than the latter almost in the whole considered energy range (0.1–1.5 eV). The QCT integral cross sections are larger than the QM results with centrifugal sudden approximation, while smaller than those from QM method including Coriolis coupling for collision energies bigger than 0.25 eV. The quantum wave‐packet computations show that the Coriolis coupling effects get more and more pronounced with increasing of J. In addition to the scalar properties, the stereodynamical properties, such as the average rotational alignment factor <P₂( j′?k )>, the angular distributions P(θ_r), P(?_r), P(θ_r,?_r), and the polarization‐dependent generalized differential cross sections have been explored in detail by QCT approach. © 2013 Wiley Periodicals, Inc.     

基于贝叶斯推理的突发水污染事件水质预测模型参数估计

参数的精确性是准确构建突发水污染事件水质预测模型的前提与保障。论文首先根据有限差分法和贝叶斯推理构建水质预测模型参数估计模型,然后通过Metropolis-Hasting抽样方法得到较为合理的参数,最后以发生在某段明渠的突发水污染事件为例,讨论了恒定流与非恒定流两种情景下不同观测噪声对参数估计结果的影响,并与采用有限差分-单纯形法得到的结果进行对比。结果表明:有限差分-贝叶斯方法具有较强的适用性和良好的抗噪声能力,采用该方法能获得较高精度的参数值。该研究为突发污染事件预测模型的构建提供一条新途径。