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HBr分子的爱因斯坦自发辐射系数的计算 总被引:1,自引:0,他引:1
本文从第一性原理出发,计算了HBr分子v≤7,J≤14,Δv=1,R,P支谱线的爱因斯坦自发辐射系数A^v‘J’v^nJ^n。测量了HBr红外发射的振转谱线强度,证实由理论计算获得的A^vJ’V^nJ^n系数是可靠的。 相似文献
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The reaction of methylene radicals in their 3B1 electronic ground state with molecular NO was studied. Pure CH2(~X3B1) radicals were produced by UV photolysis of ketene at 351 nm. The products were measured by Time-Resolved Fourier Transform Infrared (TR-FTIR) spectrometer. CO、OH、NH2 and HOCN or its isomer HNCO were found as primary products and several possible channels of this reaction were suggested. 相似文献
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Cth和NO都具有未配对电子,它们之间的反应属于自由基之间的反应.该反应可能经历的通道很多,因此研究这个反应,具有重要的学术价值.另一方面,烃类在燃烧过程中可热解成CH、CW、C:H或CIn等自由基碎片’‘’,亚甲基CW与NO的反应是重要的基元反应之一.除此之外NO是重要的环境污染物,在大气中低浓度NO能够存在较长时间”’,可继续与CHZ自由基发生反应.因此就环境保护方面来说,CIn自由基与NO反应的研究也有较大的现实意义.虽然以前很多人都通过实验测出过CW与NO总反应的速车常数’‘,’-’‘,但关于反应动力学方面的… 相似文献
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The free radical of CICOCO has been investigated theoretically and experimentally Geometry、vibrational frequencies and dissociative energy barrier of the ground state of CICOCO were obtained by ab initio calculations. By 351 nm photolysis of (CICO)2, CICOCO's infrared emission at 1844 cm-1 was recorded by TRFTIR spectrometer. 相似文献
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对乙酰基的基态(X12A′)和激发态进行了理论和实验研究。通过采用MRSDCI和MP2方法计算,获得了CH3CO自由基的四个电子激发态(A12A″,B22A′,C32A′,D22A″),其垂直激发能分别为250.8kJ·mol-1,472.3kJ·mol-1,645.8kJ·mol-1和674.7kJ·mol-1。运用时间分辨付里叶红外光谱仪(TR-FTIR)分别研究了CH3CO自由基的热解和光解反应,观察到初生产物CO(V)的红外发射光谱.势垒仅为75.2kJ·mol-1的基态CH3CO极易热解.532um的激光只能将CH3CO激发到束缚态A12A″,故未观察到CO信号;而248nm或266nm的激光可使CH3CO发生B22A′←X12A′跃迁,生成高振动激发的CO(V8)产物. 相似文献