Abstract
Abstract The four potential energy surfaces (PESs) associated, respectively to 1 A′, 3 A′, 1 A″ and 3 A ″ states correlating to the interacting CH ( X 2 Π ) + H ( 2 S ) system, were determined using the aug-cc-pVQZ basis set, and multireference internally contracted configuration-interaction (MRCI) calculation method including the Davidson correction. The CH bond length was fixed at the equilibrium value of the X 2 Π ground state. The PES of the A ′ state considerably differs from that of the A ″ state. The ab initio calculated interaction energies of the A ′ and A ″ PESs for each spin multiplicity were fitted analytically on the basis of Legendre polynomials.
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