Communication: Long-lived neutral H2 in hydrogen migration within methanol dication

K. Nakai, T. Kato, H. Kono, K. Yamanouchi

Research output: Contribution to journalArticlepeer-review

26 Citations (Scopus)


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 D 2 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+.

Original languageEnglish
Article number181103
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 2013 Nov 14

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


Dive into the research topics of 'Communication: Long-lived neutral H2 in hydrogen migration within methanol dication'. Together they form a unique fingerprint.

Cite this