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来自甲流热化学分子簇的大气浓度计算
JoVE Journal
Chemistry
This content is Free Access.
JoVE Journal Chemistry
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
DOI:

12:11 min

April 08, 2020

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Chapters

  • 00:04Introduction
  • 01:05Minimum Isolated Glycine (Gly) and Water (H2O) Structure and Energy Determination
  • 02:35Genetic-Algorithm-Based Configurational Sampling of Gly(H2O)n=1-5
  • 04:51QM Method Refinement with a Small Basis Set
  • 06:44Further QM Method Refinement with a Large Basis Set
  • 08:04Final Energy and Thermodynamic Correction Calculations
  • 10:08Results: Representative Atmospheric Molecular Cluster Concentration Computation
  • 11:35Conclusion

Summary

Automatic Translation

弱结合分子簇的大气浓度可以通过利用遗传算法和半经验量子化学的多步配置采样方法,从低能结构的热化学性质中计算。 ab initio

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