Potential energy curves and spectroscopic properties of (C~-)_2 studied by configuration interaction method

摘要

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~-)_2 are 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.