화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.113, No.15, 3463-3469, 2009
Laser-Controlled Dissociation of C2H22+ : Ehrenfest Dynamics Using Time-Dependent Density Functional Theory
Intense laser field dissociations of the acetylene dication C2H22+ are studied by an ab initio Ehrenfest dynamics method with time-dependent density functional theory. Various field frequencies (9.5 similar to 13.6 eV) and field directions are Applied to a Boltzmann ensemble Of C2H22+ 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.