Quantum chemical study on reaction of FC(O)O radical with NO2

被引：0
|
作者：
Zhang, JS [1 ]
Meng, QX [1 ]
Li, M [1 ]
机构：
[1] SW China Normal Univ, Dept Chem, Chongqing 400715, Peoples R China
来源：
ACTA CHIMICA SINICA | 2005年 / 63卷 / 08期
关键词：
FC(O)O; NO2; reaction mechanism; quantum chemistry; transition state theory;
D O I：
暂无
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The reaction mechanism of FC(O)O radical with NO2 was studied by means of quantum chemical methods. The geometries for all the stationary points on the potential energy surfaces were optimized fully at the B3LYP/6-311 + + G(3df, 3pd), MP2/6-311 + + G**, G3 and G3MP2 levels, respectively. All the transition states were verified by the intrinsic reaction coordinate (IRC) calculations at the B3LYP/6-311 + +G (3df, 3pd) level. The reaction coefficients for the elementary reactions were calculated by transition states theory (TST).
引用
收藏
页码：686 / 692
页数：7
相关论文
共 32 条
  • [1] [Anonymous], 2000, AIM2000 VERSION 1
  • [2] Kinetics of the reactions of FC(O)O2 radicals with F atoms and F2
    Badenes, MP
    Castellano, E
    Cobos, CJ
    Croce, AE
    Tucceri, ME
    [J]. CHEMICAL PHYSICS, 2000, 253 (2-3) : 205 - 217
  • [3] CHANGES IN STRATOSPHERIC OZONE
    CICERONE, RJ
    [J]. SCIENCE, 1987, 237 (4810) : 35 - 42
  • [4] Kinetics of the reaction of Cl atoms with FC(O)O and FC(O)OCl
    Cobos, CJ
    Croce, AE
    Castellano, E
    [J]. CHEMICAL PHYSICS LETTERS, 1997, 266 (1-2) : 253 - 258
  • [5] THE LAST CHAPTER ON CHLOROFLUOROCARBON PHOTOOXIDATION PROCESSES - FORMATION AND DISSOCIATION OF FC(O)ONO
    DIBBLE, TS
    FRANCISCO, JS
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (19): : 5010 - 5018
  • [6] CHLORINE INITIATED OXIDATION STUDIES OF HYDROCHLOROFLUOROCARBONS - RESULTS FOR HCFC-123 (CF3CHCL2) AND HCFC-141B (CFCL2CH3)
    EDNEY, EO
    GAY, BW
    DRISCOLL, DJ
    [J]. JOURNAL OF ATMOSPHERIC CHEMISTRY, 1991, 12 (02) : 105 - 120
  • [7] CHLORINE INITIATED PHOTOOXIDATION STUDIES OF HYDROCHLOROFLUOROCARBONS (HCFCS) AND HYDROFLUOROCARBONS (HFCS) - RESULTS FOR HCFC-22 (CHCLF2) - HFC-41 (CH3F) - HCFC-124 (CCLFHCF3) - HFC-125 (CF3CHF2) - HFC-134A (CF3CH2F) - HCFC-142B (CCLF2CH3) - AND HFC-152A (CHF2CH3)
    EDNEY, EO
    DRISCOLL, DJ
    [J]. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS, 1992, 24 (12) : 1067 - 1081
  • [8] DISSOCIATION DYNAMICS OF FCO AND HCO RADICALS
    FRANCISCO, JS
    GOLDSTEIN, AN
    WILLIAMS, IH
    [J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (05): : 3044 - 3049
  • [9] THEORETICAL INVESTIGATION OF CHLOROFLUOROCARBON DEGRADATION PROCESSES - STRUCTURES AND ENERGETICS OF FC(O)OX, CLC(O)OX INTERMEDIATES
    FRANCISCO, JS
    GOLDSTEIN, AN
    LI, ZJ
    ZHAO, Y
    WILLIAMS, IH
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (12): : 4791 - 4795
  • [10] AN EXAMINATION OF PATHWAYS FOR THE REACTION OF O(P-3) ATOMS WITH FCO(2A') RADICALS
    FRANCISCO, JS
    OSTAFIN, A
    [J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (16): : 6337 - 6341
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