Golden-rule treatment on the ClO/ClO+ electron-transfer system

	Golden-rule treatment on the ClO/ClO+ electron-transfer system
	Yan, SH ; Bu, YX ; Qin, M ; Sun, LX ; Han, KL
刊名	journal of molecular structure-theochem
	2003-07-04
卷号	629 页码:151-163
关键词	electron-transfer reactivity golden-rule B3LYP encounter-complex electron coupling matrix element ClO+ClO+ system
产权排序	3;2
英文摘要	the structures, properties and electron transfer reactivity of the clo/clo+ coupling system are studied in this paper at ab initio (hf and mp2) levels and the density functional theory (dft: b3lyp, b3p86, b3pw91) levels employing 6311 + g(3df) basis set and on the basis of the golden-rule of the time-dependent perturbation theory. investigations indicate that the results got from the b3lyp method employing 6-311 + g(3df) basis set is in excellent agreement with the experiment. the activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated by using the b3lyp/6-311 + g(3df) method, and then the electron transfer rates are determined at this level. the electronic coupling matrix element of ec.6 is very small, only 0.03 kcal/mol, while that of ec.7 is the biggest, being 12.41 kcal/mol, the corresponding electron transfer rate is also the fastest among these seven encounter complexes. the averaged electron transfer rate is about 1.672 x 10(11) m-1 s(-1). it is indicated that the structures optimized by b3lyp method are more reliable than the results got from the other four methods. it also testified that the electronic coupling matrix element is the vital factor that significantly affects the electron transfer rate. (c) 2003 elsevier b.v. all rights reserved.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical
研究领域[WOS]	chemistry
关键词[WOS]	x = 1-4 ; chlorine oxides ; ozone depletion ; ab-initio ; clo ; mechanism ; dimer ; cl2o2 ; destruction ; spectra
收录类别	SCI
原文出处	true
语种	英语
WOS记录号	WOS:000184895300017
公开日期	2010-11-30
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/82409]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 2.Qufu Normal Univ, Dept Chem, Qufu 273165, Peoples R China 3.Acad China, Dalian Inst Chem Phys, Key State Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式 GB/T 7714	Yan, SH,Bu, YX,Qin, M,et al. Golden-rule treatment on the ClO/ClO+ electron-transfer system[J]. journal of molecular structure-theochem,2003,629:151-163.
APA	Yan, SH,Bu, YX,Qin, M,Sun, LX,&Han, KL.(2003).Golden-rule treatment on the ClO/ClO+ electron-transfer system.journal of molecular structure-theochem,629,151-163.
MLA	Yan, SH,et al."Golden-rule treatment on the ClO/ClO+ electron-transfer system".journal of molecular structure-theochem 629(2003):151-163.