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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
Please note that all translations are automatically generated.
Click here for the English version.
来自甲流
热化学分子簇的大气浓度计算
DOI:
10.3791/60964-v
•
12:11 min
•
April 08, 2020
•
Tuguldur T. Odbadrakh
,
Ariel G. Gale
,
Benjamin T. Ball
,
Berhane Temelso
,
George C. Shields
1
Department of Chemistry
,
Furman University
,
2
College of Charleston
Chapters
00:04
Introduction
01:05
Minimum Isolated Glycine (Gly) and Water (H
2
O) Structure and Energy Determination
02:35
Genetic-Algorithm-Based Configurational Sampling of Gly(H
2
O)
n=1-5
04:51
QM Method Refinement with a Small Basis Set
06:44
Further QM Method Refinement with a Large Basis Set
08:04
Final Energy and Thermodynamic Correction Calculations
10:08
Results: Representative Atmospheric Molecular Cluster Concentration Computation
11:35
Conclusion
Summary
Automatic Translation
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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
Tags
Keywords: Molecular Clusters
Ab Initio Thermochemistry
Computational Chemistry
Atmospheric Chemistry
Aerosol Chemistry
Climate Change
Gaussian 09
Avogadro
Genetic Algorithm
Configurational Sampling
Minimum Energy Structure
Water
Glycine
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