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

Laser control of proton dynamics in the medium-strong intramolecular hydrog en bond of picolinic acid N-oxide (PANO) is investigated. This work is an e xtension of our recent article dealing with the "statical" effects of hydro gen bonding in PANG [J. Mel. 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 env ironmental degrees of freedom were treated by means of their spectral densi ty within the density matrix formalism. The proton dynamics is monitored ov er time by calculating the nonlinear optical response nonperturbatively in the driving field. (C) 2001 Elsevier Science B.V. All rights reserved.