Hydrogen bonding in picolinic acid N-oxide. Part II: A proposal for dissipative laser driven proton transfer dynamics Original Research Article

Laser control of proton dynamics in the medium-strong intramolecular hydrogen bond of picolinic acid N-oxide (PANO) is investigated. This work is an extension of our recent article dealing with the “statical” effects of hydrogen bonding in PANO [J. Mol. Struct. (Theochem) 500 (2000) 429–440]. A two-dimensional model potential is extracted from DFT calculations that include the proton transfer motion and the heavy atom mode. The effects of the environmental degrees of freedom were treated by means of their spectral density within the density matrix formalism. The proton dynamics is monitored over time by calculating the nonlinear optical response nonperturbatively in the driving field.