Electronic spectrum and structure of the HSO radical
Electronic spectrum and structure of the HSO radical
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HSO自由基的电子能谱和结构
DOI：
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发表时间：
1977
期刊：
影响因子：
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通讯作者：
K. Becker
中科院分区：
文献类型：
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作者：
U. Schurath;M. Weber;K. Becker
5200–9600 A 范围内的化学发光光谱归属于 HSO 自由基的 2A'–2Am' 跃迁。在 6960 A 处观察到 0-0 谱带。还研究了氘代自由基。弯曲振动的振动频率为 ν′2(HSO) =828、ν″2(HSO) =1063、ν′2(DSO) =600±10、ν″2(DSO) =770±10，SO 键的振动频率为 ν′3(HSO) =702±5 和 ν″3(HSO) =1013±5 cm−1伸展。后者在氘化后不会发生显着变化。 SH 键伸缩 ν1 未在光谱中体现，并且假定接近电子基态下的 SH 基团频率 2570 cm−1。激发到 2A' 态时频率略有增加，如下所示，氘化时 0-0 能带移动到 6958 cm−1。两种电子态下 HSO 的近似键长和角度是从振动能带的部分解析子带结构中推导出来的，并将其与计算的能带轮廓进行比较。相对弗兰克-康登因子获得...
A chemiluminescence spectrum in the range 5200–9600 A is assigned to the 2A′–2Am’ transition of the HSO radical. The 0–0 band is observed at 6960 A. The deuterated radical was also studied. The vibrational frequencies deduced from the vibronic transitions are ν′2(HSO) =828, ν″2(HSO) =1063, ν′2(DSO) =600±10, and ν″2(DSO) =770±10 for the bending vibration, and ν′3(HSO) =702±5 and ν″3(HSO) =1013±5 cm−1 for the SO bond stretch. The latter does not change significantly upon deuteration. The SH bond stretch ν1 is not manifested in the spectrum, and is assumed to come close to the SH group frequency of 2570 cm−1 in the electronic ground state. The frequency increases slightly upon excitation to the 2A′ state, as follows from the shift of the 0–0 band to 6958 cm−1 upon deuteration. Approximate bond lengths and angles of HSO in both electronic states are deduced from the partially resolved subband structure of the vibronic bands, which is compared with computed band contours. Relative Franck–Condon factors obtaine...