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De-Heng Shi, Wen-Tao Li, Jin-Feng Sun and Zun-Lue Zhu Theoretical study of spectroscopic and molecular properties of several low-lying electronic states of CO molecule International Journal of Quantum Chemistry 113

Version of Record online: 21 FEB 2012 | DOI: 10.1002/qua.24036

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Understanding the spectroscopic and molecular properties of CO molecules is of paramount importance in the study of the stellar and interstellar medium. It is shown that core-valence and relativistic corrections play an important role in the electronic structure not only of the ground state but also of the excited states of CO, and thus they need to be included for the accurate prediction of their spectroscopic parameters.

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