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Citation: Li Xi-Ping, Dai Shu-Shan. A Study on the Quantum Chemistry of the CdH Molecule[J]. Acta Physico-Chimica Sinica, ;1996, 12(06): 508-512. doi: 10.3866/PKU.WHXB19960606 shu

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

Received Date: 13 November 1995
Available Online: 15 June 1996

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.
- CdH,
- CASSCF/SOCI,
- Spectra constants
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