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Communication: Long-lived neutral H2
in hydrogen migration within methanol dication
1. H. Xu, T. Okino, K. Nakai, and K. Yamanouchi, Progress in Ultrafast Intense Laser Science VII, edited by K. Yamanouchi, D. Charalambidis, and D. Normand (Springer, Berlin, 2011), p. 35.
4. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 09, Revision A.1, Gaussian, Inc., Wallingford, CT, 2009.
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The ejection of triatomic hydrogen molecular ions HD2 + and D3 + from CD3OH2+ is investigated by first-principle molecular dynamics simulation. Two C–D chemical bonds are found to be broken to form a neutral D2 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 HD2 + or D3 +. The formation of such a long-lived neutral D2 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 H3 +.
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