José Luis Doménech, Weslley G D P Silva, Ernest A Michael, Stephan Schlemmer, Oskar Asvany
{"title":"High Resolution Rovibrational Spectroscopy of the ν<sub>6</sub> and ν<sub>3</sub> + ν<sub>7</sub> Bands of H<sub>2</sub>CCCH<sup />.","authors":"José Luis Doménech, Weslley G D P Silva, Ernest A Michael, Stephan Schlemmer, Oskar Asvany","doi":"10.1021/acs.jpca.4c03628","DOIUrl":null,"url":null,"abstract":"<p><p>The molecular ion H<sub>2</sub>CCCH<sup>+</sup> 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 ν<sub>6</sub> (antisymmetric H-C-H stretch) and the combination band ν<sub>3</sub> + ν<sub>7</sub> (C≡C stretch and CH<sub>2</sub> 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 ν<sub>1</sub> and ν<sub>3</sub> + ν<sub>5</sub> bands [Silva, W. G. D. P. ; <i>Mol. Phys.</i> 2023, e2296613]. The novel results presented here have allowed for a seventy-fold improvement on the accuracy of the value of the <i>A</i><sub>0</sub> rotational constant of this near-prolate asymmetric top.</p>","PeriodicalId":59,"journal":{"name":"The Journal of Physical Chemistry A","volume":" ","pages":""},"PeriodicalIF":2.7000,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry A","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c03628","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
