Abstract
AbstractThe unimolecular reaction dynamics of hydrogen cyanide (HCN) induced by IR multiphoton, femtosecond excitations was studied on the basis of the nuclear wavepacket theory. Both hydrogen dissociation and migration of HCN are taken into account. In evaluating the propagation of the wavepackets in the two‐dimensional potential surface, position grid and eigenfunction basis sets were adopted for the dissociation and hydrogen migration coordinates, respectively. The ground state potential energy function and the dipole moment function calculated by using a MCSCF ab‐initio procedure were used. Laser‐intensity dependencies of the dissociation and hydrogen migration probabilities were evaluated. Effects of mode‐couplings on the hydrogen migration were examined.
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