Theoretical Investigation of Various Inelastic Cross Sections for e−—CO Scattering

Vadhel, S.; Prajapati, Dineshkumar; Vinodkumar, Minaxi; Limbachiya, Chetan; Vinodkumar, P. C.

doi:10.1007/978-981-16-7691-8_41

Cited by 1 publication

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“…In the present study, ICSs are computed using two well-known theoretical methodologies: BEB and CSP-ic − methods. CSP-ic is a semiempirical method for extracting ICS from the total inelastic cross-section which is calculated using SCOP. − This method has been demonstrated to work for a wide range of atoms and molecules. A comprehensive description of this method can be found in previous papers. , The BEB is a parametric method that is independent of any fitting parameters and has been thoroughly researched by Kim and Rudd .…”

Section: Theoretical Methodologymentioning

confidence: 99%

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

Vadhel¹,

Jani²,

Shastri

et al. 2022

J. Phys. Chem. A

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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.

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Section: Theoretical Methodologymentioning

confidence: 99%

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

Vadhel¹,

Jani²,

Shastri

et al. 2022

J. Phys. Chem. A

View full text Add to dashboard Cite

show abstract

Theoretical Investigation of Various Inelastic Cross Sections for e−—CO Scattering

Cited by 1 publication

References 45 publications

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

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

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Theoretical Investigation of Various Inelastic Cross Sections for e−—CO Scattering

Cited by 1 publication

References 45 publications

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

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

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Product

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

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