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YANG Ming, GUO Ying-chun, YANG Xiao-hua, CHEN Yang-qin. Ab Initio Calculation of CN Free Radical Using MRD-CI (Chinese)[J]. Journal of East China Normal University (Natural Sciences), 2007, (3): 114-118.
Citation:
YANG Ming, GUO Ying-chun, YANG Xiao-hua, CHEN Yang-qin. Ab Initio Calculation of CN Free Radical Using MRD-CI (Chinese)[J]. Journal of East China Normal University (Natural Sciences), 2007, (3): 114-118.
YANG Ming, GUO Ying-chun, YANG Xiao-hua, CHEN Yang-qin. Ab Initio Calculation of CN Free Radical Using MRD-CI (Chinese)[J]. Journal of East China Normal University (Natural Sciences), 2007, (3): 114-118.
Citation:
YANG Ming, GUO Ying-chun, YANG Xiao-hua, CHEN Yang-qin. Ab Initio Calculation of CN Free Radical Using MRD-CI (Chinese)[J]. Journal of East China Normal University (Natural Sciences), 2007, (3): 114-118.
Key Laboratory for Optical and Magnetic Resonance Spectroscopy, Ministryof Education, Depaortment of Physics, East China Normal University, Shanghai 200062, China
Ab initio MRD-CI calculations were carried out for the low lying states of CN. The potential curves for the X2Σ+ ground state and A2Π+ excited state were determined. The bond lengths of the two states were found to be in good agreement with the experimental results. The spectroscopic constants of the two states were obtained by solving the Schodinger equation with the obtained potential energy. And the rotational constants′ first three digits are found significant after comparing with the experimental values.