Ab initio calculations for the first-positive bands of N₂

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• 作者：Chao Ni^a ; ^b ; Junxia Cheng^b ; Xinlu Cheng^b ; ^{chengxl@scu.edu.cn}
• 关键词：Nitrogen molecules ; Ab initio ; Einstein A coefficient ; Transition dipole moment ; High temperature ; Absolute intensities
• 刊名：Journal of Molecular Spectroscopy
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：331
• 期：Complete
• 页码：17-22
• 全文大小：428 K
• 卷排序：331

文摘

The line intensities of the five bands of N2 are computed for the first time. The calculated TDMCs are more reasonable than the results of other studies. Our calculated Einstein A coefficients are consistent with the experiment results. The CASSCF/MRCI/aVQZ method with 3110311 can well depict the N2(A-B).