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Article Dans Une Revue Chemical Physics Letters Année : 2008

Ab initio potential energy surfaces for the study of rotationally inelastic CH + H collisions

Résumé

The four potential energy surfaces (PESs) associated, respectively to 1A′, 3A′, 1A″ and 3A" states correlating to the interacting CH(X2Π) + H(2S)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 X2Π ground state. The PES of the A' state considerably differs from that of the A" state. The ab initio calculated interaction energies of the and PESs for each spin multiplicity were fitted analytically on the basis of Legendre polynomials.

Dates et versions

hal-00276451 , version 1 (29-04-2008)

Identifiants

Citer

D. Ben Abdallah, F. Najar, N. Jaidane, Z. Ben Lakhdar, P. Honvault. Ab initio potential energy surfaces for the study of rotationally inelastic CH + H collisions. Chemical Physics Letters, 2008, 456, pp.7. ⟨10.1016/j.cplett.2008.03.005⟩. ⟨hal-00276451⟩
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