Dynamics of hydrogen cyanide in the ground electronic state under an intense, impulsive excitation condition is theoretically studied based on the semiclassical theory of the molecule-radiation field interaction. Hydrogen migration in the HCN/HNC system, which originates from a simultaneous, IR-multiphoton absorption induced by such an impulsive excitation, is expressed in terms of the nuclear wavepacket propagation. Dynamic coupling between the CH stretching and HCN bending vibrational modes is shown to play an important role in the hydrogen migration process.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry