Journal of Chemical Physics, Vol.101, No.12, 10442-10451, 1994
Direct Ab-Initio Dynamics Studies of Proton-Transfer in Hydrogen-Bond Systems
Keywords:TRANSITION-STATE THEORY;POTENTIAL-ENERGY SURFACES;CHEMICAL-REACTION RATES;MOLECULAR-DYNAMICS;POLYATOMIC-MOLECULES;COMPUTER-PROGRAM;HARTREE-FOCK;FORMAMIDINE;APPROXIMATION;REARRANGEMENT