Quantum optimal control of isomerization dynamics of a one-dimensional reaction-path model dominated by a competing dissociation channel

黒崎 譲; Artamonov, M.*; Ho, T.-S.*; Rabitz, H.*

Journal of Chemical Physics, 131(4), p.044306_1 - 044306_8, 2009/07

https://doi.org/10.1063/1.3185565

Quantum optimal control simulations have been carried out molecular isomerization dynamics of a one-dimensional (1D) reaction-path model involving a dominant competing dissociation channel. The 1D intrinsic reaction coordinate model mimics the ozone open cyclic ring isomerization along the minimum energy path that successively connects the ozone cyclic ring minimum, the transition state (TS), the open (global) minimum, and the dissociative O + O asymptote on the O ground-state 1A' potential energy surface. The molecular orientation of the modeled ozone is held constant with respect to the laser-field polarization and several optimal fields are found that all produce nearly perfect isomerization. The optimal control fields are characterized by distinctive high temporal peaks as well as low frequency components, thereby enabling abrupt transfer of the time-dependent wave packet over the TS from the open minimum to the targeted ring minimum.