The 130 – 750 GHz rotational spectrum of 2-cyanopyridine – Analysis of the ground vibrational state and the Coriolis-coupled dyad of its lowest-energy fundamental states
The 130 – 750 GHz rotational spectrum of 2-cyanopyridine – Analysis of the ground vibrational state and the Coriolis-coupled dyad of its lowest-energy fundamental states
复制标题
2-氰基吡啶的 130 × 750 GHz 旋转光谱 — 基振动态及其最低能量基本态的科里奥利耦合二元组分析
DOI：
10.1016/j.jms.2023.111842
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发表时间：
2023
影响因子：
1.4
通讯作者：
McMahon, Robert J.
中科院分区：
文献类型：
--
作者：
Dorman, P. Matisha;Esselman, Brian J.;Zdanovskaia, Maria A.;Woods, R. Claude;McMahon, Robert J.
在130 ~ 750 GHz的频率范围内采集了2-氰基吡啶分子的毫米波转动谱，并对基态和两个最低能量激发振动态进行了分析。总的来说，超过20，000个旋转跃迁对于三个振动状态最小二乘拟合到具有低误差（σ拟合< 50 kHz）的部分八度、扭曲转子哈密顿量。对于基态，成千上万的新测量的旋转转换，使大量的细化的旋转常数和离心畸变常数的测定。在室温下收集转动光谱，允许观察两个最低能量的基模，ν 30（A ″，154 cm− 1）和ν 21（A′，175 cm− 1），并确定它们的光谱常数。两个激发振动态是科里奥利耦合的，需要一个两态哈密顿量。已经确定了八个科里奥利耦合参数（Ga，Ga J，Ga K，Ga JJ，F bc，F bc J，G B，和G B J），以及振动态之间精确的能量差26.524 312 6（40）cm− 1。基态光谱常数的比较，以及类似的二分体的科里奥利耦合相关的参数，提出了多个氰基芳烃。
The millimeter-wave rotational spectrum of 2-cyanopyridine was collected from 130 to 750 GHz, and the ground and two lowest-energy excited vibrational states were analyzed. In total, over 20,000 rotational transitions were least-squares fit for the three vibrational states to partial-octic, distorted-rotor Hamiltonians with low error (σ fit< 50 kHz). For the ground state, the many thousands of newly measured rotational transitions enabled substantial refinement of the rotational constants and determination of the centrifugal distortion constants. The rotational spectrum was collected at room temperature, permitting the observation of the two lowest-energy fundamental modes, ν 30 (A ″, 154 cm− 1) and ν 21 (A′, 175 cm− 1), and determination of their spectroscopic constants. The two excited vibrational states are Coriolis coupled and require a two-state Hamiltonian. Eight Coriolis-coupling parameters (G a, G a J, G a K, G a JJ, F bc, F bc J, G b, and G b J) have been determined, as well as a precise energy difference of 26.524 312 6 (40) cm− 1 between the vibrational states. A comparison of the ground-state spectroscopic constants, as well as the Coriolis coupling-related parameters of analogous dyads is presented for multiple cyanoarenes.