Transition probabilities found for M+CH(4) reactions (M = zinc, copper)
Por:
Pacheco-Sanchez, JH, Novaro, O
Publicada:
15 ago 2008
Resumen:
Transition probabilities between the lowest energy levels of M + CH(4) (M = Zn, Cu) reactions were obtained through nonadiabatic crossings using a modification of the Landau-Zener (L-Z) theory. Hartree Fock self consistent field (HFSCF) ab initio calculations were utilized to obtain the reaction pathways by means of the PSHF program, while pseudopotentials for representing the core-core and core-valence interaction were applied. The correlation energy is taken into account by means of multireference variational and perturbative configuration interaction calculations to second order using CIPSI code. The variational space generated in iterative manner includes more than 250 determinants, while the perturbative space is about 3 x 10(7) configurations. The perturbative contribution is about 40% of the total correlation energy recovered. The time dependent L-Z theory was developed through the reaction coordinate r (distance). An extension of the latter theory to the reaction coordinate the
Filiaciones:
Novaro, O:
Univ Nacl Autonoma Mexico, Inst Fis, Mexico City 01000, DF, Mexico
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