Internal reorganization energy contributed by torsional motion in   electron transfer reaction between biphenyl and biphenyl anion radical

CORC > 北京大学 > 化学与分子工程学院

	Internal reorganization energy contributed by torsional motion in electron transfer reaction between biphenyl and biphenyl anion radical
	Min, W ; Sun, L
刊名	中国化学英文版
	2002
关键词	multiple step relaxation Nelson method internal reorganization energy torsional motion biphenyl molecule electron transfer MOLECULAR-ORBITAL CALCULATIONS AB-INITIO INVERTED REGION MATRIX-ELEMENTS BARRIER SYSTEMS SOLVENT DERIVATIVES TRANSPORT DISTANCE
英文摘要	Concerning the theoretical estimation of internal reorganization energy contributed by the tortional motion between biphenyl and biphenyl anion radical, direct calculation of self-exchange electron transfer reaction was investigated. With the introduction of a proper average bond length and angle parameters < bond Bp >, a multiple step relaxation Nelson method was developed to deal with the torsional reorganization energy. Based on the above model, an estimation of pure torsional reorganization energy lambda(t,p) with an approximation of lambda(t,1) was achieved. The results of 0.140 and 0.125 eV of torsional reorganization energy for a cross-reaction at the levels of 4-31G mid HP/DZP, respectively, are in good agreement with the value of 0.13 eV obtained by Miller et al. from the rate measurements. This implies the efficiency and validity of our method to estimate the reorganization energy contributed by pure torsional motion of Bp.; Chemistry, Multidisciplinary; SCI(E); 0; ARTICLE; 10; 963-967; 20
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/312736]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Min, W,Sun, L. Internal reorganization energy contributed by torsional motion in electron transfer reaction between biphenyl and biphenyl anion radical[J]. 中国化学英文版,2002.
APA	Min, W,&Sun, L.(2002).Internal reorganization energy contributed by torsional motion in electron transfer reaction between biphenyl and biphenyl anion radical.中国化学英文版.
MLA	Min, W,et al."Internal reorganization energy contributed by torsional motion in electron transfer reaction between biphenyl and biphenyl anion radical".中国化学英文版 (2002).