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• W4307429619 endingPage "8155" @default.
• W4307429619 startingPage "8136" @default.
• W4307429619 abstract "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." @default.
• W4307429619 created "2022-11-01" @default.
• W4307429619 creator A5000205221 @default.
• W4307429619 creator A5014214559 @default.
• W4307429619 creator A5014753752 @default.
• W4307429619 creator A5071287359 @default.
• W4307429619 creator A5079062900 @default.
• W4307429619 date "2022-10-26" @default.
• W4307429619 modified "2023-10-12" @default.
• W4307429619 title "Electronic Excitations and Low-Energy Electron-Induced Scattering Studies of Acrylonitrile (CH₂CHCN)" @default.
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