丙烯腈 (CH2CHCN) 的电子激发和低能电子诱导散射研究,The Journal of Physical Chemistry A

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丙烯腈 (CH2CHCN) 的电子激发和低能电子诱导散射研究
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2022-10-26 , DOI: 10.1021/acs.jpca.2c05186
Sagar Vadhel ₁ , Tejas Jani ₁ , Aparna Shastri _{2,

3} , Vinodkumar Pothodichackra ₄ , Minaxi Vinodkumar ₁

Affiliation

_{我们在此报告关于丙烯腈 (CH 2} ) 的结构、光谱和电子散射的理论研究CHCN），一种在天体化学和化学工业中具有重要意义的分子。基态和激发态的量子化学计算分别使用密度泛函理论 (DFT) 和瞬态 DFT 方法进行。几何优化和振动频率的结果与文献中可用的数据非常吻合，而与早期研究（包括里德堡和价激发）相比，垂直激发的单重态能量扩展到更高的激发态。量子缺陷分析以及理论预测能量与早期报道的实验工作的比较导致了一些光谱分配的确认和一些分配的修订。为阳离子基态计算的振动频率用于暂时分配与里德堡跃迁一起出现的振动带。这里首次报道了文献中没有可用数据的三重态激发态能量。低能量（0.1 至 20 eV）电子散射计算使用从头算R 矩阵方法。在与能量相关的弹性截面中预测了几种类型的共振，其中大部分与早期的实验或理论工作非常吻合，同时在 6 eV 以上发现了一些新的共振。此外，首次报告了本征相和、微分、动量传递、电子激发、电离和总横截面的计算。这项工作代表了对丙烯腈的电子激发态和低能电子散射的全面理论研究，这将有助于理解其在星际介质中的化学性质以及工业应用。

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Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH2CHCN)

We report here theoretical investigations on structural, spectroscopic, and electron scattering for acrylonitrile (CH₂CHCN), a molecule of importance in astrochemistry as well as the chemical industry. Quantum chemical calculations for ground and excited states are performed using density functional theory (DFT) and time-dependent-DFT methods, respectively. The results of geometry optimization and vibrational frequencies agree well with data available in the literature, while vertical excited singlet-state energies are extended to higher excited states as compared to earlier studies, including Rydberg and valence excitations. Quantum defect analysis and comparison of the theoretically predicted energies with earlier reported experimental works led to the confirmation of some spectral assignments and the revision of a few assignments. Vibrational frequencies calculated for the cationic ground state are used to tentatively assign vibrational bands appearing along with the Rydberg transitions. Triplet excited-state energies for which no data is available in the literature are reported here for the first time. Low-energy (0.1 to 20 eV) electron scattering calculations are performed using the ab initio R-matrix method. Several types of resonances are predicted in the energy-dependent elastic cross-section, most of which are in good agreement with earlier experimental or theoretical works, while a few new resonances are found above 6 eV. Additionally, calculations of eigenphase sum, differential, momentum transfer, electronic excitation, ionization, and total cross-sections are being reported for the first time. This work represents a comprehensive theoretical study of the electronically excited states as well as low-energy electron scattering of acrylonitrile, which would be useful for understanding its chemistry in the interstellar medium as well as industrial applications.

更新日期：2022-10-26

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