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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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April 08, 2020
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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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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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