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Berekening van atmosferische concentraties van moleculaire clusters van ab initio Thermochemie
JoVE Journal
Chemistry
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JoVE Journal Chemistry
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Berekening van atmosferische concentraties van moleculaire clusters van ab initio Thermochemie

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7,763 Views

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12:11 min

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April 08, 2020

DOI:

10.3791/60964-v

DOI:
10.3791/60964-v

•

12:11 min
April 08, 2020

•

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

Summary

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De atmosferische concentraties van zwak gebonden moleculaire clusters kunnen worden berekend op basis van de thermochemische eigenschappen van lage energiestructuren gevonden door middel van een multi-step configuratie bemonstering methodologie met behulp van een genetisch algoritme en semi-empirische en ab initio kwantumchemie.

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Odbadrakh, T. T., Gale, A. G., Ball, B. T., Temelso, B., Shields, G. C. Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry. J. Vis. Exp. (158), e60964, doi:10.3791/60964 (2020).

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