José Luis Doménech, Weslley G D P Silva, Ernest A Michael, Stephan Schlemmer, Oskar Asvany
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引用次数: 0
摘要
在 4 K 低温离子阱仪器中采用漏出光谱（LOS）方法对分子离子 H2CCCH+ 进行了进一步研究。首次以高分辨率测量了两个垂直波段内的转变，即基带 ν6（反对称 H-C-H 伸展）和组合波段 ν3 + ν7（C≡C 伸展和 CH2 岩）。高水平量子化学计算和我们之前对平行的 ν1 和 ν3 + ν5 带的研究[Silva, W. G. D. P. ; Mol. Phys. 2023, e2296613]为光谱分析提供了帮助。本文介绍的新结果使这种近脯氨酸不对称顶的 A0 旋转常数的精确度提高了 70 倍。
High Resolution Rovibrational Spectroscopy of the ν6 and ν3 + ν7 Bands of H2CCCH.
The molecular ion H2CCCH+ has been further investigated in a 4 K cryogenic ion trap instrument employing the leak-out spectroscopy (LOS) method. Transitions within two perpendicular bands, the fundamental ν6 (antisymmetric H-C-H stretch) and the combination band ν3 + ν7 (C≡C stretch and CH2 rock), have been measured in high resolution for the first time. The spectral analysis was aided by high level quantum chemical calculations and by our previous study of the parallel ν1 and ν3 + ν5 bands [Silva, W. G. D. P. ; Mol. Phys. 2023, e2296613]. The novel results presented here have allowed for a seventy-fold improvement on the accuracy of the value of the A0 rotational constant of this near-prolate asymmetric top.
期刊介绍：
The Journal of Physical Chemistry A is devoted to reporting new and original experimental and theoretical basic research of interest to physical chemists, biophysical chemists, and chemical physicists.
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