Millimeter-wave and infrared spectroscopy of thiazole (c-C3H3NS) in its ground state and lowest-energy vibrationally excited states (ν18, ν17, and ν13)
Millimeter-wave and infrared spectroscopy of thiazole (c-C3H3NS) in its ground state and lowest-energy vibrationally excited states (ν18, ν17, and ν13)
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噻唑 (c-C3H3NS) 基态和最低能量振动激发态（δ18、δ17 和 δ13）的毫米波和红外光谱
DOI：
10.1016/j.jms.2021.111493
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发表时间：
2021
影响因子：
1.4
通讯作者：
McMahon, Robert J.
中科院分区：
文献类型：
--
作者：
Esselman, Brian J.;Zdanovskaia, Maria A.;Adkins, Taylor K.;Billinghurst, Brant E.;Zhao, Jianbao;Woods, R. Claude;McMahon, Robert J.
得到并分析了噻唑（C - c3h3ns, C s, μ a= 1.3 D, μ b= 0.97 D）在130 ~ 375 GHz范围内的旋转光谱和300 ~ 1300 cm−1范围内的高分辨率红外光谱。近4700个新的、纯旋转跃迁被测量到为基振态，以及超过1400个跃迁为其三个最低能量的振动激发态（ν 18、ν 17和ν 13）。我们一共测量了5500多个旋转分辨的红外跃变，观测了基本的ν 17和ν 13，它们形成了科里奥利耦合二极体。噻唑的每一个振动态的跃迁都适合于I -r表示中的六次方的a -还原哈密顿量。计算得到的噻唑光谱常数CCSD (T)值与实验测定值吻合较好。氘对噻唑的富集使三个同位素噻唑的基态和第一基态（ν 18）得以观测。观察到C2和C5的同位素取代对ν 18的直接影响。结合旋转和高分辨率红外数据，可以很好地拟合出ν 17和ν 13的科里奥利耦合二元，其中包括60多个名义上的州际跃迁。一些测量到的谐振跃迁位移超过30 GHz。最小二乘拟合得到6个科里奥利耦合项（G a、G a J、G a K、G b、G b J和G b K），并非常精确地测量了ν 17和ν 13波段的起源，分别为603.8511589 (17)cm−1和611.2214645 (18)cm−1。总的来说，这些数据提供了可靠的光谱常数，可用于预测噻唑高达360 GHz的旋转光谱。
The rotational spectrum of thiazole (c-C 3 H 3 NS, C s, μ a= 1.3 D, μ b= 0.97 D) from 130 to 375 GHz and high-resolution infrared spectrum from 300 to 1300 cm− 1 were obtained and analyzed. Nearly 4700 new, pure-rotational transitions were measured for the ground vibrational state, as well as over 1400 transitions for each of its three lowest-energy vibrationally excited states (ν 18, ν 17, and ν 13). A total of over 5500 rotationally resolved, infrared transitions were measured for fundamentals ν 17 and ν 13, which form a Coriolis-coupled dyad. Transitions for each of these vibrational states of thiazole were fit to a sextic, A-reduced Hamiltonian in the I r representation. Computed CCSD (T) values of the spectroscopic constants of thiazole show remarkable agreement with the experimentally determined values. Deuterium enrichment of thiazole allowed for the observation of the ground state and first fundamental (ν 18) for three isotopic thiazoles. The direct impact on ν 18 by isotopic substitution at C2 and C5 is observed. The combined rotational and high-resolution IR data allowed for an excellent fit of the Coriolis-coupled dyad of ν 17 and ν 13, which includes more than 60 nominal interstate transitions. Some of the measured resonant transitions are displaced by more than 30 GHz. The least-squares fit yielded six Coriolis coupling terms (G a, G a J, G a K, G b, G b J, and G b K) and very accurate measurements of the ν 17 and ν 13 band origins, 603.8511589 (17) cm− 1 and 611.2214645 (18) cm− 1, respectively. Collectively, these data provide reliable spectroscopic constants that can be used to predict the rotational spectra of thiazole up to 360 GHz.
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影响因子：
3.8
作者：
L. Nygaard;E. Asmussen;J. Høg;R. Maheshwari;C. H. Nielsen;Ivan B. Petersen;J. Rastrup;G. Sørensen
通讯作者：
G. Sørensen
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DOI：
10.1063/1.4832899
发表时间：
2013
期刊：
The Journal of chemical physics
影响因子：
--
作者：
Brian J. Esselman;Brent K Amberger;J. Shutter;Mitchell A Daane;J. Stanton;R. Woods;R. McMahon
通讯作者：
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影响因子：
3.3
作者：
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DOI：
10.1515/zna-1993-1211
发表时间：
1993
期刊：
Zeitschrift für Naturforschung A
影响因子：
--
作者：
U. Kretschmer;H. Dreizler
通讯作者：
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影响因子：
1.4
作者：
Zdanovskaia, Maria A.;Esselman, Brian J.;Lau, Hunter S.;Bates, Desiree M.;Woods, R. Claude;McMahon, Robert J.;Kisiel, Zbigniew
通讯作者：
Kisiel, Zbigniew