Journal of East China Normal University(Natural Sc ›› 2007, Vol. 2007 ›› Issue (3): 114-118.

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Ab Initio Calculation of CN Free Radical Using MRD-CI (Chinese)

YANG Ming, GUO Ying-chun, YANG Xiao-hua, CHEN Yang-qin

  1. Key Laboratory for Optical and Magnetic Resonance Spectroscopy, Ministryof Education, Depaortment of Physics, East China Normal University, Shanghai 200062, China
  • Received:2006-03-05 Revised:2006-08-07 Online:2007-05-25 Published:2007-05-25
  • Contact: GUO Ying-chun

Abstract: 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.

Key words: CN potential curves, spectroscopic constants , MRD-CI method, CN potential curves, spectroscopic constants

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