Journal of Quantum Optics, Volume. 25, Issue 2, 172(2019)
Theoretical Study on Spectroscopic Properties of the Low Excited States for CN Radical
CN radical plays an important role in the combustion of carbides.The low-excited state of CN was investigated by the ab initio calculation.Firstly,the molecular orbitals were determined by the Hartree-Fock self-consistent field approximation and optimized to use the complete active space self-consistent field theory.Then,the potential energy curves of three low excited states (X2Σ+,A2Π,and B2Σ+) for CN in the range of nuclear distance from 006 to 07 nm were obtained through multi-reference configuration interaction method.Considering the relativistic effects,the aug-cc-pV5Z-dk correlation-consistent basis set was selected in order to further improve the accuracy of the calculation.The vibration-rotation energy and constants of these electronic states were derived via solving the Schrodinger equation.Through fitting date listed above,the spectral constants(Te,Re,ωe,ωeχe,Be,αe),which are basically consistent with the experimental results,and Franck-Condon factors of three low excited states were acquired.Simultaneously,the transition dipole moments of the A2Π-X2Σ+ electric transition of CN have been computed,deducing the radiation lifetime τ and the oscillator strength f00 of the five low vibration levels.The calculated radiation lifetime is approximately 4 μs in accordance with the experimental measurements,which helps the study of the combustion dynamic.
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YIN Xu-mei, QIU Xuan-bing, WANG Gao, LAI Yun-zhong, HE Xiao-hu, WEI Ji-lin, LI Chuan-liang. Theoretical Study on Spectroscopic Properties of the Low Excited States for CN Radical[J]. Journal of Quantum Optics, 2019, 25(2): 172
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Received: Dec. 5, 2018
Accepted: --
Published Online: Mar. 9, 2020
The Author Email: YIN Xu-mei (18335102894@163.com)