Ionization dynamics of aminopyridine dimer: a direct ab initio molecular dynamics (MD) study.

The ionization dynamics of an aminopyridine dimer (AP)(2) has been investigated by means of the direct ab initio molecular dynamics (MD) method. It was found that the reaction process was composed of three steps after the vertical ionization of (AP)(2): dimer approach, proton transfer and energy relaxation. The timescales of these processes were 50-100, 10-20, and 200 fs, respectively.

Electronic state dependence of the ion-molecule reaction CH(3)CN(+) + CH(3)CN → CH(4)CN(+) + CH(2)CN: threshold electron-secondary ion coincidence (TESICO) and direct ab initio molecular dynamics study.

The ion-molecule reaction, CH(3)CN(+) + CH(3)CN → CH(3)CNH(+) + CH(2)CN, has been investigated using the threshold electron-secondary ion coincidence (TESICO) technique. Relative reaction cross sections for two microscopic reaction mechanisms, i.e.