High Resolution Rovibrational Spectroscopy of the ν6 and ν3 + ν7 Bands of H2CCCH+

IF 2.8 2区化学 Q3 CHEMISTRY, PHYSICAL

The Journal of Physical Chemistry A Pub Date : 2024-11-22 DOI:10.1021/acs.jpca.4c0362810.1021/acs.jpca.4c03628

José Luis Doménech, Weslley G. D. P. Silva, Ernest A. Michael, Stephan Schlemmer* and Oskar Asvany*,

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引用次数: 0

Abstract

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.

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H2CCCH+ ν6和ν3 + ν7波段的高分辨率振动光谱

在4k低温离子阱中，利用泄漏光谱（LOS）方法对分子离子H2CCCH+进行了进一步的研究。两个垂直波段内的过渡，基本ν6（反对称H-C-H拉伸）和组合波段ν3 + ν7 （C≡C拉伸和CH2岩石），首次以高分辨率进行了测量。光谱分析得到了高水平量子化学计算和我们之前对平行ν1和ν3 + ν5波段的研究的帮助[Silva， W. G. D. P.；[j].物理学报，2016,32(2):693 - 693。本文提出的新结果使这种近长形不对称顶部的A0旋转常数值的精度提高了70倍。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

The Journal of Physical Chemistry A 化学-物理：原子、分子和化学物理

CiteScore

5.20

自引率

10.30%

发文量

922

审稿时长

1.3 months

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.