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首页> 外文期刊>RSC Advances >First analysis of the Herzberg (C-1 Sigma(+) -> A(1)Pi) band system in the less-abundant (CO)-C-13-O-17 isotopologue
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First analysis of the Herzberg (C-1 Sigma(+) -> A(1)Pi) band system in the less-abundant (CO)-C-13-O-17 isotopologue

机译：较少丰度（CO）-C-13-O-17同位素分子中的Herzberg（C-1 Sigma（+）-> A（1）Pi）能带系统的首次分析

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This work presents high-resolution emission spectra measurements of the Herzberg band system, which has not been observed and analysed in the (CO)-C-13-O-17 isotopologue so far. Bands C -> A (0,1), (0,2) and (0,3) were recorded in a region at 22 950-26 050 cm(-1) using high-accuracy dispersive optical spectroscopy. The (CO)-C-13-O-17 molecules were formed and excited in a stainless steel hollow-cathode lamp with two anodes. All 224 rovibrational spectra lines, up to J(max) = 30, were precisely measured with an accuracy of about 0.0030 cm(-1) and rotationally analysed. In this work the following have been determined in (CO)-C-13-O-17 for the first time: the merged rotational constants of the C-1 Sigma(+)(nu = 0) Rydberg state and the individual rotational constants of the A(1)Pi(nu = 3) state, as well as the rotational and vibrational equilibrium constants for the C-1 Sigma(+) state, the band origins of the C -> A system, the isotope shifts, and the Delta G(1/2)(C) vibrational quantum. The combined analysis of the Herzberg bands obtained now and the Angstrom (B-1 Sigma(+) -> A(1)Pi) system analysed earlier (R. Hakalla et al., J. Phys. Chem. A, 2013, 117, 12299 and R. Hakalla et al., J. Mol. Spectrosc., 2012, 272, 11) yielded a precisely relative characteristic of the C-1 Sigma(+)(nu = 0) and B-1 Sigma(+)(nu = 0 and 1) Rydberg states in the (CO)-C-13-O-17 molecule, among others nu(CB)(00), nu(CB)(01) vibrational quanta. Also, many molecular constant values of the C-1 Sigma(+) state in the (CO)-C-12-O-16, (CO)-C-12-O-17, (CO)-C-13-O-16, (CO)-C-12-O-18, and (CO)-C-13-O-18 isotopologues were determined, which have not been published so far, as well as the RKR turning points, Franck-Condon factors, relative intensities, r-centroids for the Herzberg band system and the main, isotopically invariant parameters of the C-1 Sigma(+) state in the CO molecule within the Born-Oppenheimer approximation. In the A(1)Pi(nu = 3) state of the (CO)-C-13-O-17 molecule, extensive, multi-state rotational perturbations were found, which were analysed and substantiated in detail. The vibrational level nu = 0 of the C-1 Sigma(+) state was analysed, paying special attention to possible irregularities, and no noticeable perturbations were found in it up to the observed J(max).
机译：这项工作提出了Herzberg能带系统的高分辨率发射光谱测量结果，到目前为止，尚未在（CO）-C-13-O-17同位素分子论中进行观察和分析。使用高精度色散光谱法在22 950-26 050 cm（-1）的区域中记录了带C→A（0,1），（0,2）和（0,3）。 （CO）-C-13-O-17分子在带有两个阳极的不锈钢空心阴极灯中形成并激发。精确测量了所有224个振动光谱线，最大J（max）= 30，精度约为0.0030 cm（-1）并进行了旋转分析。在这项工作中，首次在（CO）-C-13-O-17中确定了以下各项：C-1 Sigma（+）（nu = 0）Rydberg状态的合并旋转常数和各个旋转常数A（1）Pi（nu = 3）的状态，以及C-1 Sigma（+）状态的旋转和振动平衡常数，C-> A系统的能带起源，同位素位移和Delta G（1/2）（C）振动量子。现在获得的Herzberg谱带和较早分析的Angstrom（B-1 Sigma（+）-> A（1）Pi）系统的组合分析（R.Hakalla等人，J.Phys.Chem.A，2013，117 （12299和R.Hakalla等人，分子光谱杂志（J. Mol。Spectrosc。），2012，272，11）给出了C-1 Sigma（+）（nu = 0）和B-1 Sigma（+）的精确相对特征。 （nu = 0和1）Rydberg在（CO）-C-13-O-17分子中的状态，其中包括nu（CB）（00），nu（CB）（01）振动量子。此外，在（CO）-C-12-O-16，（CO）-C-12-O-17，（CO）-C-13-中，C-1 Sigma（+）状态的许多分子常数值确定了O-16，（CO）-C-12-O-18和（CO）-C-13-O-18同位素异构体（尚未发布）以及RKR转折点Franck- Condon因子，相对强度，Herzberg能带系统的r重心以及Born-Oppenheimer近似内CO分子中C-1 Sigma（+）状态的主要同位素不变参数。在（CO）-C-13-O-17分子的A（1）Pi（nu = 3）状态下，发现了广泛的多状态旋转扰动，并对其进行了详细分析和证实。分析了C-1 Sigma（+）态的振动水平nu = 0，特别注意可能的不规则性，并且直到观察到的J（max）都未发现明显的扰动。

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