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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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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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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Computation Atmospheric Concentrations Molecular Clusters Ab Initio Thermochemistry Protocol Weakly-bound Structure Formation Abundance Efficiency Flexibility Force-fields Semi-empirical Methods Quantum Mechanical Methods Atmospheric Chemistry Aerosol Chemistry Climate Change Models Field Program Installation Script Installation Local Computing Environment Computational Chemistry High-performance Computing Clusters Visualization Instructions Glycine Molecules Genetic Algorithm Configurational Sampling Avogadro
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