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题名: Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p)
作者: Zhang, XY;  Kan, RF;  Liu, Y;  Pei, KM;  Li, HY
关键词: bromine nitrate ;  B3LYP method ;  reaction mechanism ;  transition state
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2004-10-01
卷: 17, 期:5, 页:561-566
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The theoretic study of reaction between BrONO2 and O((3)p) is reported by using the molecular orbital ab initio and density function theory ( DFT). Equilibrium structural parameters, harmonic vibrational frequencies, total energy and zero energy of reactants, transition states, intermediates and products during reactions are computed by B3LYP theory level with the basis set 6-311 + G ( d, p). The transition states and intermediates of the reaction are verified by frequency analysis, and the relationship of reactants, transition states, intermediates and products is affirmed by Intrinsic Reaction Coordinate ( IRC) calculation. The activation energy of the reaction has also been calculated. Based on the optimized structure, the single point energy of all species is obtained by CCSD ( T) with the basis set 6-311 + G( d,p). The results show that there are three exothermic channels and their corresponding products are: cis-BrONO + O-3(2), trans-BrONO + O-3(2) and BrOO + NO2. The activation energy of three channels is 91.58, 101.25, 51.17 kJ/mol under B3LYP and 141.19, 148.39, 103.21 kJ/moI under CCSD (T) theory level. The third channel is the dominant channel.
关键词[WOS]: ABSORPTION CROSS-SECTIONS ;  BROMINE NITRATE ;  PRESSURE-DEPENDENCE ;  STRATOSPHERIC OZONE ;  QUANTUM YIELDS ;  SULFURIC-ACID ;  TEMPERATURE ;  KINETICS ;  NM
语种: 英语
WOS记录号: WOS:000225077700009
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139390
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Anhui Inst Opt & Fine Mech, Lab Environm Spect, Hefei 230031, Peoples R China
2.Anhui Normal Univ, Coll Phys & Elect Informat, Wuhu 241000, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China

Recommended Citation:
Zhang, XY,Kan, RF,Liu, Y,et al. Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p)[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2004,17(5):561-566.
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