简介：Concerningthetheoreticalestimationofinternalreorganizationenergycontributedbythetortionalmotionbetweenbiphenylandbiphenylanionradical,directcalculationofself-exchangeelectrontransferreactionwasinvestigated.Withtheintroductionofaproperaveragebondlengthandangleparameters,amultiplesteprelaxationNelsonmethodwasdevelopedtodealwiththetorsionalreorganizationenergyλt.pwithanapproximationofλt,1wasachieved.Theresultsof0.140and0.125eVoftorsionalreorganizationenergyforacross-reactionatthelevelsof4-31GandHP/DZP,respectively,areingoodagreenmentwiththevalueof0.13eVobtainedbyMilleretal.fromtheratemeasurements.ThisimpliestheefficiencyandvalidityofoourmethodtoestimatethereorganizationenergycontributedbypuretorisonalmotionofBp.