Acta Phys. -Chim. Sin. ›› 1996, Vol. 12 ›› Issue (06): 508-512.doi: 10.3866/PKU.WHXB19960606

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A Study on the Quantum Chemistry of the CdH Molecule

Li Xi-Ping,Dai Shu-Shan   

  1. Department of Basic Science,Kunming University of Science and Technology,Kunming 650093|Department of Chemistry,Yunnan University,Kunming 650091
  • Received:1995-11-13 Revised:1996-01-03 Published:1996-06-15
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Abstract:

 The complete active space SCF (CASSCF) ab initio and second order configuration interaction (SOCI) calculation have been carried out for the electronic structures, the potential energy curves and the spectra constants of CdH molecule. Results show thatthe static interaction and dynamic interaction effects are considerably important for thespectral natures of CdH.

Key words: CdH, CASSCF/SOCI, Spectra constants