Items for "Reaction Coordinates"

Comparison of the Proton Transfer Path in Hydrogen Bonds from Theoretical Potential Energy Surfaces and the Concept of Conservation of Bond Order

The ‘quantum-mechanically derived reaction coordinates’ (QMRC) for the proton transfer in hydrogen bonds involving fluorine, oxygen and chlorine have been derived from earlier ab initio calculations of potential energy surfaces...

Keywords: Hydrogen bonds, Proton Transfer Path, Potential Energy Surface, Reaction Coordinates, Pauling Bond Order