{"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":"26 1","pages":"1-8"},"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\":\"26 1\",\"pages\":\"1-8\"},\"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.
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
