Electron delocalization molecular orbital approach, atom superposition

XAS studies of, table, 34 276 Oxide electrocatalysts, 38 122-135 atom superposition and electron delocalization molecular orbital approach, 38 133-135... [Pg.166]

The atom superposition and electron delocalization molecular orbital (ASED-MO) method is a semiempirical approach used to predict molecular strucures, stabilities, force constants, electronic properties, and reaction pathways (466-472). The molecular binding energy, E, involved in chemical bond formation is regarded as a sum of repulsive atom superposition energy, and an attractive electron delocalization energy, Eq that is,... [Pg.133]

Some of the first quantum-mechanical descriptions of the electrochemical interface were developed by Anderson, utilizing an atom superposition and electron delocalization molecular orbital method (ASED-MO) to generate potential surfaces for the reactant and product states using a cluster model of the electrode surface [27,32,34,49,50]. The activation barrier and equilibrium potential were extracted from the potential surfaces in a manner reminiscent of Marcus theory [51]. Recently, this approach has been... [Pg.563]