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Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
Chemical Society Reviews ( IF 46.2 ) Pub Date : 2017-11-16 00:00:00 , DOI: 10.1039/c7cs00526a
Bina Fu 1, 2, 3, 4, 5 , Xiao Shan 6, 7, 8, 9, 10 , Dong H. Zhang 1, 2, 3, 4, 5 , David C. Clary 6, 7, 8, 9, 10
Affiliation  

This review surveys quantum scattering calculations on chemical reactions of polyatomic molecules in the gas phase published in the last ten years. These calculations are useful because they provide highly accurate information on the dynamics of chemical reactions which can be compared in detail with experimental results. They also serve as quantum mechanical benchmarks for testing approximate theories which can more readily be applied to more complicated reactions. This review includes theories for calculating quantities such as rate constants which have many important scientific applications.

中文翻译:

多原子双分子反应的量子散射计算的最新进展

这篇综述调查了最近十年中关于气相中多原子分子化学反应的量子散射计算。这些计算非常有用,因为它们提供了有关化学反应动力学的高度准确的信息,可以将其与实验结果进行详细比较。它们还充当量子力学基准,用于测试近似理论,这些理论可以更容易地应用于更复杂的反应。该综述包括用于计算量的理论,例如速率常数,这些理论具有许多重要的科学应用。
更新日期:2017-11-16
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