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• W2024097723 abstract "Abstract Hydrogen molecules cannot be formed readily by the association of gaseous hydrogen atoms. Possible H 2 formation mediated by the radical cations of typical polycyclic aromatic hydrocarbons (PAHs), anthracene and pyrene, was studied at the B3LYP/6‐31G** level of theory. We presumed that H 2 is formed by way of two elementary reactions: the addition of an H atom to a PAH molecular cation, and the H abstraction from the resulting monohydro‐PAH cation (i.e., arenium ion) by a second H atom to yield H 2 . The first reaction takes place without any activation energy. The second reaction is also predicted to proceed along almost barrierless pathways, although it is far from being a typical ion–molecule reaction. There is a possibility that these reactions might constitute one of the mechanisms for H 2 formation in extremely cold interstellar space. Deuterium enrichment in PAH cations is possibly accompanied by such H 2 formation because deuteration lowers the energies of polyatomic PAH cations appreciably. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 1378–1382, 2003" @default.
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• W2024097723 date "2003-07-07" @default.
• W2024097723 modified "2023-10-17" @default.
• W2024097723 title "Possible molecular hydrogen formation mediated by the radical cations of anthracene and pyrene" @default.
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• W2024097723 doi "https://doi.org/10.1002/jcc.10290" @default.
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