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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibration-Rotation Energy Pattern in Acetylene: 13CH12CH up to 10 120 cm-1
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Vibration-Rotation Energy Pattern in Acetylene: 13CH12CH up to 10 120 cm-1

机译：乙炔中的振动-旋转能谱：13CH12CH，最高10120 cm-1

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摘要

All 18 219 vibration-rotation absorption lines of 13CH12CH published in the literature, accessing substates up to 9400 cm-1 and including some newly assigned, were simultaneously fitted to J-dependent Hamiltonian matrices exploiting the well-known vibrational polyad or cluster block-diagonalization, in terms of the pseudo quantum numbers Ns ) V1 + V2 + V3 and Nr ) 5V1 + 3V2 + 5V3 + V4 + V5, also accounting for k ) l4 + l5 parity and e/f symmetry properties. Some 1761 of these lines were excluded from the fit, corresponding either to blended lines, for about 30% of them, or probably to lines perturbed by Coriolis for the remaining ones. The dimensionless standard deviation of the fit is 1.10, and 317 vibration-rotation parameters are determined. These results significantly extend those of a previous report considering levels below only 6750 cm-1 [Fayt, A.; et al. J. Chem. Phys. 2007, 126, 114303]. Unexpected problems are reported when inserting in the global fit the information available on higher-energy polyads, extending from 9300 to 10 120 cm-1. They are tentatively interpreted as resulting from a combination of the relative evolution of the two effective bending frequencies and long-range interpolyad low-order anharmonic resonances. The complete database, made of 18 865 vibration-rotation lines accessing levels up to 10 120 cm-1, is made available as Supporting Information.
机译：文献中公开的所有13219个13CH12CH振动-旋转吸收线，访问了高达9400 cm-1的子状态，包括一些新分配的子线，同时利用著名的振动双元组或簇块对角线化，同时拟合了依赖于J的哈密顿矩阵就伪量子数Ns）V1 + V2 + V3和Nr）5V1 + 3V2 + 5V3 + V4 + V5而言，还考虑了k）l4 + l5奇偶性和e / f对称性。这些线中的约1761条被排除在拟合之外，它们对应于混合线（约占其中的30％），或者可能对应于科里奥利扰动的其余线。拟合的无量纲标准偏差为1.10，并确定317个振动-旋转参数。这些结果大大扩展了以前的报告的水平，只考虑了低于6750 cm-1的水平面[Fayt，A .;等。 J.化学物理2007，126，114303]。在全局拟合中插入从9300到10120 cm-1的高能级Polyad的可用信息时，报告了意外的问题。暂定将其解释为两个有效弯曲频率的相对演变和长程共轭低阶非谐共振的结合。完整的数据库由18 865条振动旋转线组成，访问级别最高为10 120 cm-1，可作为支持信息使用。

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