In this study, the interactions between the superalkali species Li3F2 and four volatile organic compounds (VOCs), methanol, ethanol, formaldehyde, and acetaldehyde, are assessed using the CBS-QB3 composite model. Adiabatic ionization energy (AIE), adiabatic electron affinity (AEA), binding energy (BE), charge transfer (~q), and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps have been computed. Stronger interactions are observed between Li3F2 and the aldehydes than alcohols. The smaller aldehydes show a larger BE with Li3F2 than the bigger aldehydes. However, alcohol clusters do not show this trend due to their weak interactions (low BEs). Both alcohol clusters increase their binding energies as they become cations. This unexpected behavior is explained based on molecular orbital arguments.
Capturing Volatile Organic Compounds Employing Superalkali Species
Meloni Giovanni
2018-01-01
Abstract
In this study, the interactions between the superalkali species Li3F2 and four volatile organic compounds (VOCs), methanol, ethanol, formaldehyde, and acetaldehyde, are assessed using the CBS-QB3 composite model. Adiabatic ionization energy (AIE), adiabatic electron affinity (AEA), binding energy (BE), charge transfer (~q), and highest occupied molecular orbital and lowest unoccupied molecular orbital (HOMO-LUMO) gaps have been computed. Stronger interactions are observed between Li3F2 and the aldehydes than alcohols. The smaller aldehydes show a larger BE with Li3F2 than the bigger aldehydes. However, alcohol clusters do not show this trend due to their weak interactions (low BEs). Both alcohol clusters increase their binding energies as they become cations. This unexpected behavior is explained based on molecular orbital arguments.Pubblicazioni consigliate
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