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The data of the article "Quantum dynamics study of the reaction H+SiH using a new potential energy surface of SiH2(11A′)"

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DataCite Commons2025-04-27 更新2025-04-16 收录
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This dataset mainly contains data on the SiH2 (11A ') potential energy surface and dynamic calculations made using this potential energy surface. A time-dependent wave packet method called Chebyshev wave packet evolution was used in the calculations.This dataset is divided into the following 6 files. File 1 is the data corresponding to the four two-dimensional graphs of the potential energy surface in reference 17, named as the English letters a (b, c, d). dat, corresponding to different collision angles. namely the data in Figure 1 of this article ( Surfer ). File 2 is the minimum energy at different angles drawn using the potential energy surface, named "collision angle. dat", namely the data in Figure 2 of this article. File 3 shows the probabilities calculated by CS and CC methods for different angular momentum quantum numbers, named "ppp-J number.dat", namely the data in Figure 3 of this article. File 4 is the probability contribution, named "collision energy. dat", which corresponds to Figure 4. File 5 is the integrated scattering cross-section diagram, named "xs-maximum angular momentum quantum number. dat", namely the data in Figure 5 of this article. File 6 is the thermal rate constant, named "rt-maximum angular momentum quantum number", namely the data in Figure 6 of this article.
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Science Data Bank
创建时间:
2024-09-13
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