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Matrix-isolated infrared absorption spectrum of CH2BrOO radical

机译:矩阵 - 孤立的CH2BRO基团红外吸收光谱

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摘要

The bromomethylperoxy radical, CH_2BrOO, has been generated in cryogenic matrices. Six fundamental bands for CH_2BrOO have been observed in an argon matrix at 5 K. The experimental frequencies (cm^(−1)) are: ν_4 = 1274.3, ν_5 = 1229.4, ν_6 = 1086.7, ν_7 = 961.8, ν_8 = 879.9, and ν_(10) = 515.4, two of which are detected for the first time. Ab initio calculations have been performed employing coupled-cluster methods. The experimental frequencies are shown to be in good agreement with the computation as well as the four bands (ν_4, ν_6, ν_7 and ν_8) observed by Huang and Lee in the gas phase.
机译:在低温基质中已生成溴甲基过氧自由基CH_2BrOO。在5 K的氩气矩阵中观察到CH_2BrOO的六个基带。实验频率(cm ^(-1))为:ν_4= 1274.3,ν_5= 1229.4,ν_6= 1086.7,ν_7= 961.8,ν_8= 879.9,和ν_(10)= 515.4,其中两个是第一次被检测到。从头计算已使用耦合聚类方法进行。实验频率显示出与计算以及黄和李在气相中观察到的四个频带(ν_4,ν_6,ν_7和ν_8)非常吻合。

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