H2 + Ca dataset
收藏DataCite Commons2023-05-30 更新2024-08-18 收录
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https://figshare.com/articles/dataset/H2_Ca_dataset/23258615
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资源简介：
Long output from the PyQCAMS program from the H2 + Ca trajectory to reproduce state-to-state cross sections. Filenames indicate initial rovibrational levels of H2, such that "v0j0.csv" represents H2 initiated in the v=0, j=0 state. Each trajectory is labeled by the input parameters (E<sub>c</sub>,b). Then columns are, in order: Product count n<sub>q</sub>,n<sub>r1</sub>,n<sub>r2</sub>,n<sub>d</sub> where n<sub>q,r1,r2,d</sub> is either 0 or 1. For atom-diatomic molecule scattering, the two possible reactions are represented by n<sub>r1 </sub>and n<sub>r2</sub>. Final state s<sub>f</sub> = (v<sub>t</sub>, w(v',v<sub>t</sub>), j). For trajectories yielding n<sub>d</sub> = 1, the final state outputs s<sub>f</sub> = (0,0,0). Final positions ρ<sub>f</sub> = (ρ<sub> 1</sub>, ρ<sub>2</sub>) Final momenta P<sub>f</sub> = (P<sub>1</sub>,P<sub>2</sub>) Final time t<sub>f</sub>
提供机构：
figshare
创建时间：
2023-05-30
