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Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p)
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
2004-10-01
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
关键词[WOS]ABSORPTION CROSS-SECTIONS ; BROMINE NITRATE ; PRESSURE-DEPENDENCE ; STRATOSPHERIC OZONE ; QUANTUM YIELDS ; SULFURIC-ACID ; TEMPERATURE ; KINETICS ; NM
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.
语种英语
WOS记录号WOS:000225077700009
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139390
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Zhang, XY,Kan, RF,Liu, Y,Pei, KM,&Li, HY.(2004).Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p).CHINESE JOURNAL OF CHEMICAL PHYSICS,17(5),561-566.
MLA Zhang, XY,et al."Density function theory study on the mechanisms of reaction of BrONO2 with O((3)p)".CHINESE JOURNAL OF CHEMICAL PHYSICS 17.5(2004):561-566.
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