Classical Dynamics Study of HONO Using Constrained Trajectories

摘要

Constrained classical trajectory calculations were carried out to investigateintramolecular vibrational energy redistribution (IVR), cis-trans isomerization, and rotation-vibration interactions in HONO. Relaxation of the OH bond stretching mode, initially excited to the second overtone state, was monitored by using a local-mode approximation. In order to determine the roles of the various modes in the IVR and cis-trans isomerization, the dihedral, HON bending, or ONO bending angle was dynamically constrained by incorporating Lagrangian multipliers into Hamilton's equations of motion. The results show that the in-plane HON bending and out-of-plane torsional motions play important roles in the IVR.