{Laser-controlled dissociation of C2H2(2+): Ehrenfest dynamics using time-dependent density functional theory.}

Citation:

Liang, W., Isborn, C. M., & Li, X. (2009). {Laser-controlled dissociation of C2H2(2+): Ehrenfest dynamics using time-dependent density functional theory.}. The journal of physical chemistry. A, 113, 3463–3469.

Abstract:

Intense laser field dissociations of the acetylene dication C(2)H(2)(2+) are studied by an ab initio Ehrenfest dynamics method with time-dependent density functional theory. Various field frequencies (9.5 to approximately 13.6 eV) and field directions are applied to a Boltzmann ensemble of C(2)H(2)(2+) molecules. With the laser field perpendicular to the molecular axis, four fragmentation channels are observed at high frequency with no dominant pathway. With the field parallel to the molecular axis, fragmentations occur at all frequencies and the amount of C-H bond breakage increases with laser frequency. Selective dissociation patterns are observed with low-frequency fields parallel to the molecular axis. A systematic analysis of excited-state potential energy surfaces is used to rationalize the simulation results.