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JoVE Journal
Chemistry

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
 

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Article DOI: 10.3791/60964-v
April 8th, 2020

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Summary April 8th, 2020

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.

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