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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A Theoretical Examination of the Isomerization Pathways for HBrO_3 Isomers
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A Theoretical Examination of the Isomerization Pathways for HBrO_3 Isomers

机译：HBrO_3异构体异构化途径的理论研究

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摘要

The structures, vibrational spectra, and relative energetics of HBrO_3 isomer sand the transition states for their isomerization have been examined using the quadratic configuration interaction method in conjunction with different basis sets. The calculated energetics for the dissociation and isomerization pathways of HBrO_3 show that the energy barriers for the isomerization of HOOOBr to HOOBrO (26.7 kcal mol~(-1)) and of HOOBrO to HOBrO_2 (22.2 kcal mol~(-1)) are large enough to prevent such isomerization from occurring. Thus, the reaction between HO_2 and BrO radicals will proceed through the exclusive formation of HOOBrO to produce HOBr and O_2. There is a possibility of the HOOOBr species being formed as well, but if this happens, HOOOBr will not isomerize to HOOBrO.
机译：HBrO_3异构体的结构，振动光谱和相对能级数已通过二次构型相互作用方法结合不同的基集进行了研究，研究了其异构化的过渡态。 HBrO_3的离解和异构化途径的能量学计算表明，HOOOBr异构化为HOOBrO（26.7 kcal mol〜（-1））和HOOBrO异构化为HOBrO_2（22.2 kcal mol〜（-1））的能垒很大。足以防止这种异构化的发生。因此，HO_2和BrO自由基之间的反应将通过HOOBrO的排他形成而进行，从而生成HOBr和O_2。也有可能形成HOOOBr物种，但是如果发生这种情况，HOOOBr不​​会异构化为HOOBrO。

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