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Rovibrational Transition Properties of System X1Σ+–A1Π of CO

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

The potential energy curves of the X1Σ+ and A1Π states and the transition dipole moments between them were calculated using the internally contracted multireference configuration interaction (icMRCI) approach. To calculate the accurate rovibrational transition properties of the A1Π–X1Σ+ system, we employed the experimental Te of the A1Π state and the Re of the two states to improve the reliability of the ab initio results. The transition energies, Einstein A coefficients, oscillator strengths, vibrational transition dipole moment matrix elements, and Franck–Condon factors of the rovibrational transitions of the A1Π–X1Σ+ system were calculated at the rotational quantum number J ≤ 150 for the lower vibrational levels. The Einstein A coefficients of certain rovibrational transitions are large, suggesting that these transitions are strong and therefore, can be readily measured through spectroscopy. Comparison of the rovibrational transition properties calculated herein with the experimental results indicated an acceptable agreement, suggesting that the obtained results are accurate.

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ACKNOWLEDGMENTS

This work is sponsored by the National Natural Science Foundation of China under Grant no. 12074105.

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  1. School of Physics, Henan Normal University, 453007, Xinxiang, China

    S. Sun, Y. Gao & Z. Zhu

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  1. S. Sun
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Correspondence to Z. Zhu.

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Sun, S., Gao, Y. & Zhu, Z. Rovibrational Transition Properties of System X1Σ+–A1Π of CO. Russ. J. Phys. Chem. B 17, 646–657 (2023). https://doi.org/10.1134/S1990793123030272

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