{"title":"邻苯甲腈的毫米波旋转光谱、内旋势垒和DFT计算","authors":"A. I. Jaman, P. H. Kumar, P. Bangal","doi":"10.1155/2011/480396","DOIUrl":null,"url":null,"abstract":"The millimeter-wave rotational spectra of o-tolunitrile (C6H4CH3CN) have been investigated in the ground torsional state in the frequency range 50.0–75.0 GHz. Many high-J rotational lines with large A-E splitting due to internal rotation of the methyl top have been assigned. A least squares analysis of the A-E splitting of 92 transitions resulted in the determination of accurate values of internal rotation parameters. The observed parameters were compared with the previously reported experimental values and DFT calculation results.","PeriodicalId":15106,"journal":{"name":"原子与分子物理学报","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2011-07-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile\",\"authors\":\"A. I. Jaman, P. H. Kumar, P. Bangal\",\"doi\":\"10.1155/2011/480396\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The millimeter-wave rotational spectra of o-tolunitrile (C6H4CH3CN) have been investigated in the ground torsional state in the frequency range 50.0–75.0 GHz. Many high-J rotational lines with large A-E splitting due to internal rotation of the methyl top have been assigned. A least squares analysis of the A-E splitting of 92 transitions resulted in the determination of accurate values of internal rotation parameters. The observed parameters were compared with the previously reported experimental values and DFT calculation results.\",\"PeriodicalId\":15106,\"journal\":{\"name\":\"原子与分子物理学报\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2011-07-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"原子与分子物理学报\",\"FirstCategoryId\":\"1089\",\"ListUrlMain\":\"https://doi.org/10.1155/2011/480396\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"原子与分子物理学报","FirstCategoryId":"1089","ListUrlMain":"https://doi.org/10.1155/2011/480396","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Millimeter-Wave Rotational Spectrum, Barrier to Internal Rotation, and DFT Calculation of o-Tolunitrile
The millimeter-wave rotational spectra of o-tolunitrile (C6H4CH3CN) have been investigated in the ground torsional state in the frequency range 50.0–75.0 GHz. Many high-J rotational lines with large A-E splitting due to internal rotation of the methyl top have been assigned. A least squares analysis of the A-E splitting of 92 transitions resulted in the determination of accurate values of internal rotation parameters. The observed parameters were compared with the previously reported experimental values and DFT calculation results.
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