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Berekening van atmosferische concentraties van moleculaire clusters van ab initio Thermochemie
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Berekening van atmosferische concentraties van moleculaire clusters van ab initio Thermochemie

Article DOI: 10.3791/60964-v • 12:11 min • April 8th, 2020
April 8th, 2020 •
1, 1, 1, 2, 1
1Department of Chemistry, Furman University, 2College of Charleston

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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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Chemie kwantumchemie ab initio thermochemie atmosferische chemie computationele chemie aerosolen clusterdistributie configuratiebemonstering
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