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The ejection of triatomic hydrogen molecular ions HD + and D + from CDOH2+ is investigated by first-principle molecular dynamics simulation. Two C–D chemical bonds are found to be broken to form a neutral D moiety that vibrates, rotates, and moves for a relatively long period of time (20–330 fs) towards a transition state leading to the ejection of HD + or D +. The formation of such a long-lived neutral D moiety within a hydrocarbon molecule interprets well the recent experimental findings of the long lifetime of doubly charged energized hydrocarbon molecules prior to the ejection of H +.


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