Abstract
Adiabatic and diabatic potential energy surfaces (PESs) of the ground and the first excited electronic states for the interaction of C2(X1Σg+,a3Πu)+H(2S) system have been computed from the ab initio multi-reference configuration interaction wave functions including Davidson correction (MRCI+Q), using the augmented correlation-consistent valence quadruple-zeta (aug-cc-pVQZ) basis set of Dunning. Mixing angle and coupling potential have been calculated for all selected ab initio geometries. The C2 bond length was fixed at the experimental equilibrium distance re=2.348bohr of C2(X1Σg+) state. Quantum mechanical coupled states rotational dynamics application has been done on the ground adiabatic and diabatic PESs.
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