Dynamical mechanism of charge separation by photoexcited generation of proton-electron pairs in organic molecular systems. A nonadiabatic electron wavepacket dynamics study

Asymptotic biradical state produced by the excited-state coupled proton-electron transfer (CPET), resulting in charge separation (proton-electron pair creation) on a proton-electron acceptor A, in a series of photochemical systems generally denoted as X-Mn-OH2⋯A, where X = (OH, Ca(OH)3) and A = (N-methylformamidine, guanidine, imidazole, or ammonia clusters).197