Transition probabilities for the Au (S-2, D-2, and P-2) with SiH4 reaction
Por:
Pacheco-Sánchez J.H., Luna-García H.M., García-Cruz L.M., Novaro O.
Publicada:
28 ene 2010
Resumen:
Transition probabilities on the interaction of the ground and the lowest excited states of gold Au (S-2:5d(10)6s(1), D-2:5d(9)6s(2), and P-2:5d(10)6p(1)) with silane (SiH4) are studied through ab initio Hartree-Fock self-consistent field calculations, where the atom's core is represented by relativistic effective core potentials. These calculations are followed by a multiconfigurational self-consistent field study. The correlation energy is accounted for through extensive variational and perturbative second order multireference Moller-Plesset configuration interaction analysis of selected perturbations obtained by iterative process calculations using the CIPSI program package. It is found that the Au atom in the (P-2:5d(10)6p(1)) state inserts in the Si-H bond. In this interaction its corresponding D (2)A(') potential energy surface is initially attractive and only becomes repulsive after encountering an avoided crossing with the initially repulsive C (2)A(') surface linked to the Au(D
Filiaciones:
Pacheco-Sánchez J.H.:
Instituto Tecnológico de Toluca, Av. Tecnológico S/n, Apartado Postal 890, Metepec 52140, Edo. Mex., Mexico
Luna-García H.M.:
Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, ?xico, Distrito Federal 02200, Mexico
García-Cruz L.M.:
Área de Física Atómica Molecular Aplicada (FAMA), CBI, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, ?xico, Distrito Federal 02200, Mexico
Novaro O.:
Univ Nacl Autonoma Mexico, Inst Fis, Mexico City 01000, DF, Mexico
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