Affiliation:
1. Taiyuan University of Science and Technology
Abstract
Using multi reference configuration interaction (MRCI) method, with aug-cc-pV5Z, aug-cc-pv6z, aug-cc-pcv5z, aug-cc-pcv6z basis sets etc., the single point energy of the ground state and the first excited state and second excited state of C-2are calculated. Then LEVEL program is used to fit out the spectroscopic constants of three states. Results obtained by MRCI/aug-cc-pcv5z-dk method are close to the experimental values.
Publisher
Trans Tech Publications, Ltd.
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