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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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JoVE Journal Chemistry
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

DOI:
10.3791/60964-v

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12:11 min

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April 08, 2020

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, , , ,
1Department of Chemistry,Furman University, 2College of Charleston

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

Automatic Translation

The atmospheric concentrations of weakly bound molecular clusters can be computed from the thermochemical properties of low energy structures found through a multi-step configurational sampling methodology utilizing a genetic algorithm and semi-empirical and ab initio quantum chemistry.

Tags

Keywords: Molecular ClustersAb Initio ThermochemistryComputational ChemistryAtmospheric ChemistryAerosol ChemistryClimate ChangeGaussian 09AvogadroGenetic AlgorithmConfigurational SamplingMinimum Energy StructureWaterGlycine

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