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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Study of the Recombination of IO with NO_2 and the Stability of INO_3: Implications for the Atmospheric Chemistry of Iodine
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A Study of the Recombination of IO with NO_2 and the Stability of INO_3: Implications for the Atmospheric Chemistry of Iodine

机译：IO与NO_2的复合和INO_3的稳定性研究：对碘的大气化学意义

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摘要

The recombination reaction between IO and NO_2 was studied over a large range of temperature (216-474 K) and pressure (20-760 Torr). IO, produced by the pulsed photolysis at 193 nm of NO_2 to yield O in the presence of CF_3I, was probed at 445.0 nm [IO(A~2Π_(3/2)), (2,0)] and monitored by nonresonant LIF at 458.6 nm [IO(A~2Π_(3/2)-X~2Π_(3/2)), (2,1)]. The resulting rate coefficients were then fitted by RRKM theory, using molecular parameters and a heat of formation for INO_3 (ΔH°_(f,0) = 70 ± 16 kJ mol~(-1), best fit value 80 kJ mol~(-1)) derived from quantum calculations at the B3LYP/6-311+g(2d,p) level. This yielded k_(rec,0) = (1.3 ± 0.2) * 10~(-30) (T/300 K)~(-(4.5±0.6)) cm~6 molecule~(-2) s~(-1), k_(rec,∞) = (6.5 ± 1.0) * 10~(-12) (T/300 K)~(-(1.3±0.8)) cm~3 molecule~(-1) s~(-1), and F_c = 0.57, over the experimental range of temperature and pressure. The RRKM calculations, in conjunction with measurements made at 474 K, were used to determine the rate of thermal dissociation of INO_3 for the conditions of the lower atmosphere: k_(diss)(240-305 K, 760 Torr) = 1.1 * 10~(15) exp(-12060/T) s~(-1), with an upper limit about a factor of 2 higher. The atmospheric significance of these results is discussed briefly.
机译：在很大的温度范围（216-474 K）和压力范围（20-760 Torr）内研究了IO和NO_2之间的重组反应。在CF_3I存在下，通过在193 nm的NO_2处进行脉冲光解以生成O的IO在445.0 nm处进行探测[IO（A〜2Π_（3/2）），（2,0）]并通过非共振LIF进行监测在458.6nm [IO（A〜2Π_（3/2）-X〜2Π_（3/2）），（2,1）]。然后使用分子参数和INO_3（ΔH°_（f，0）= 70±16 kJ mol〜（-1），最佳拟合值80 kJ mol〜（ -1））是从B3LYP / 6-311 + g（2d，p）级的量子计算得出的。得到k_（rec，0）=（1.3±0.2）* 10〜（-30）（T / 300 K）〜（-（4.5±0.6））cm〜6分子〜（-2）s〜（-1 ），k_（rec，∞）=（6.5±1.0）* 10〜（-12）（T / 300 K）〜（-（1.3±0.8））cm〜3分子〜（-1）s〜（-1 ），并且在温度和压力的实验范围内F_c = 0.57。 RRKM计算与在474 K下进行的测量一起用于确定低层大气条件下INO_3的热解离速率：k_（diss）（240-305 K，760 Torr）= 1.1 * 10〜 （15）exp（-12060 / T）s〜（-1），上限大约高2倍。简要讨论了这些结果的大气意义。

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