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This paper presents a contact distance dependence analysis scheme and an ab initio calculation application for the electron transfer (ET) reactivity of Co2+OH2/Co3+OH2 reacting pair. The applicability of these schemes and the corresponding models has been discussed. The contact distance (Rcoco) dependence of the relevant quantities has been analyzed. The results indicate that the activation energy from the accurate PES method agrees well with that from the anharmonic potential method, and they are obviously better than that from the harmonic potential method. The pair distribution function varies from 10~(-2) to 10~(-5) along with Rcoco changing from 1.20 to 0.35 nm. The coupling matrix element exponentially decays along with the increase of Rcoco, and the effective electronic coupling requires Rcoco smaller than 0.75 nm. In the range from 0.50 to 0.75 nm for Rcoco, the corresponding electronic transmission coefficient falls within 1.0-10~(-6). The local ET rate also exponentially decays along with the incre
This paper presents a contact distance dependence analysis scheme and an ab initio calculation application for the electron transfer (ET) reactivity of Co2 + OH2 / Co3 + OH2 reacting pair. The applicability of these schemes and the corresponding models has been discussed. The contact distance The results indicate that the activation energy from the accurate PES method agrees well with that from the anharmonic potential method, and they are obviously better than that from the harmonic potential method. The pair distribution function varies from 10 ~ (-2) to 10 ~ (-5) along with Rcoco changing from 1.20 to 0.35 nm. The coupling matrix element exponentially decays along with the increase of Rcoco, and the effective electronic coupling Rcoco smaller than 0.75 nm The range from 0.50 to 0.75 nm for Rcoco, the corresponding electronic transmission coefficient falls within 1.0-10 ~ (-6). The local ET rate also exponentially deca ys along with the incre