Numerical simulation of the isomerization of HCN by two perpendicular intense IR laser pulses
C. M. Dion1, S. Chelkowski1, A. D. Bandrauk1, H. Umeda2, and Y. Fujimura2
1Laboratoire de Chimie Théorique, Faculté des
Sciences, Université de Sherbrooke, Sherbrooke, Québec, Canada,
J1K 2R1
2Graduate School of Sciences, Tohoku University, Kawauchi
Campus, Sendai 980-77, Japan
Isomerization of HCN is studied numerically for a laser excitation configuration of two perpendicular intense IR pulses. This scheme confines the molecule to a plane and promotes proton transfer along the curved reaction path. It is shown that internal rotation of the CN group enhances isomerization when compared to a fixed C-N orientation model. Isomerization rates with rotation exceed those without rotation of the CN by about a factor of 3. Internal rotation also enhances dissociation and destroys phase control of the isomerization. It is found that at intensities I~1013 W/cm2, maximum isomerization occurs with negligible dissociation for a 2 ps pulse excitation. Maximum isomerization is also found for one field frequency resonant with the CH bend frequency wbend and the other perpendicular frequency at 2wbend.
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