Structures, Vibrational Spectra, and Relative energetics of CH_3BrO_3 Isomers

Sujata Guha; Joseph S. Francisco

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Structures, Vibrational Spectra, and Relative energetics of CH_3BrO_3 Isomers

机译：CH_3BrO_3异构体的结构，振动光谱和相对能

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The geometries, vibrational spectra, and relative energetics of CH_3BrO_3 isomers have been examined using the B3LYP method in conjunction with various basis sets. The CH_3OBrO_2 isomer is found to be the lowest energy structure among the isomers, with an estimated heat of formation of 10.6 kcal mol~(-1), at 0 K, as determined from G2 theory. The next lowest energy isomer is CH_3OOOBr, which lies 5.6 kcal mol~(-1) above CH_3OBrO_2. The isomers with higher energies are CH_3OOBrO and CH_3BrO_3. We have examined the implication of the formation of the CH_3BrO_3 isomers from the atmospheric cross-reactions of the CH_3O_2 and BrO radical species.

机译：CH_3BrO_3异构体的几何形状，振动光谱和相对能级已使用B3LYP方法结合各种基础集进行了检查。 CH_3OBrO_2异构体是异构体中最低的能量结构，根据G2理论确定，其在0 K时的形成热估计为10.6 kcal mol〜（-1）。次低的最低能量异构体是CH_3OOOBr，它比CH_3OBrO_2高5.6 kcal mol〜（-1）。具有较高能量的异构体是CH_3000BrO和CH_3BrO_3。我们已经检查了由CH_3O_2和BrO自由基物种的大气交叉反应形成CH_3BrO_3异构体的含义。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2000年第14期|共7页
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Sujata Guha; Joseph S. Francisco;
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中图分类物理化学（理论化学）、化学物理学;
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Structures, Vibrational Spectra, and Relative energetics of CH_3BrO_3 Isomers

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