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

K Nakai; T Kato; H Kono; K Yamanouchi

doi:10.1063/1.4830397

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

J Chem Phys. 2013 Nov 14;139(18):181103. doi: 10.1063/1.4830397.

Authors

K Nakai¹, T Kato, H Kono, K Yamanouchi

Affiliation

¹ Department of Chemistry, School of Science, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan.

PMID: 24320247
DOI: 10.1063/1.4830397

Abstract

The ejection of triatomic hydrogen molecular ions HD2(+) and D3(+) from CD3OH(2+) 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(+).