Abstract
Multi-configurational self-consistent field and Multireference configuration interaction (MCSCF/MRCI) level have been carried out for the lowest two electronic potential energy surfaces (PESs) for excited state of CF2ã(3B1) in Jacobi coordinate. For getting the accurate global PESs, the authors used B-spline fitted method with 34816 potential energy points for each state. Four kinds of PESs in different angles and the significant avoided crossing point were discussed. We found that there are three important isomers and two transion states in the most possible isomerization process, which started from linear geometry to C2v symmetry structure. The needed additional reaction barrier energy is 0.813 eV for this process. In addition the electronic structures were discussed and the result was good agreement with experiment and former’s theoretical calculation works.
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