Electronic Terms and Spectral Properties of Valence-Bound Anion of CH2CN Molecule

Electronic Terms and Spectral Properties of Valence-Bound Anion of CH2CN Molecule

The energetic and spectral properties of the valence-bound CH 2 CN – anion are calculated. New data on the dependences of the energy of the ground and lowermost excited electronic states on the key geometric parameters of the system are presented. It is shown that the use of the accurate quantum-che...

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Veröffentlicht in:Bulletin of the Lebedev Physics Institute 2023-12, Vol.50 (12), p.581-588
Hauptverfasser: Mekshun, A. V., Narits, A. A.
Format: Artikel
Sprache:eng
Schlagworte:
Anions
Electron states
Physics
Physics and Astronomy
Quantum chemistry
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Zusammenfassung:The energetic and spectral properties of the valence-bound CH 2 CN – anion are calculated. New data on the dependences of the energy of the ground and lowermost excited electronic states on the key geometric parameters of the system are presented. It is shown that the use of the accurate quantum-chemical approach yields a significant reduction of the inversion barrier in the system under study .
ISSN:1068-3356
1934-838X
DOI:10.3103/S1068335623120096