A spectroscopic study of benzonitrile

B. N. Rajasekhar,Vijay Dharmarpu,Asim Kumar Das,Aparna Shastri,A. Veeraiah,Sunanda Krishnakumar

Journal of Quantitative Spectroscopy and Radiative Transfer（2022）

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摘要

•First report of absorption cross-sections of benzonitrile in the UV-VUV(4.5–11 eV).•Spectral analysis & assignment of valence, Rydberg & charge transfer transitions.•Revisit of IR spectrum & assignment of fundamental modes aided by NBO analysis.•Quantum chemical calculations using DFT & TDDFT methods to support the analysis.•PEC calculations help identify proposed hidden state as the valence state 1A2(1A").

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关键词

Benzonitrile,Synchrotron radiation,Normal coordinate analysis,Vacuum ultraviolet spectra,TDDFT,Potential energy curves

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