Potential energy surface for the proton transfer in 8-hydroxyimidazo[1,2-a]pyridine

An all Cartesian reaction surface Hamiltonian for the title reaction is cal culated using density functional theory. Two reaction coordinates are chose n to model the motion of the proton in the plane of the pyridine and imidaz ole rings. The remaining degrees of freedom of the molecular scaffold are d escribed by orthogonal normal modes. The reorganization energy of the latte r is determined and the modes which are most strongly coupled to the proton transfer are analyzed. Based on this multidimensional potential energy sur face the applicability of different schemes for ultrafast laser controlled isomerization is discussed. (C) 1999 American Institute of Physics. [S0021- 9606(99)30422-0].