The H interaction with the Pd dimer and trimer were studied using multiconfigurational 2 Ž . self-consistent field MC-SCF calculations with the relativistic effective core potential Ž . RECP ; the correlation energy correction was included in the extended multireference Ž . configuration interaction MRCI , variational and perturbative to second order. Here, we considered the Pd first six states:
Beim Erhitzen der Pyrone (I) mit den entsprechenden Aminen in Wasser entstehen direkt die Pyridone (III), wobei in einigen Fällen die Zwischenprodukte (II) durch Umsetzen der Reaktanten in einem geeigneten Lösungsmittel erhalten werden können.
The reactions of Zn(1S, 3P, and 1P) with SiH4 have been studied through multiconfigurational self-consistent field (with relativistic effective core potentials) followed by extensive variational and perturbational second-order multireference Möller–Plesset configuration interaction by perturbation selected by iterative process calculations using extended Gaussian basis sets. The Zn atom in the 3P(4s14p1) state breaks the Si–H bond of silane spontaneously, leading directly to the ZnH+SiH3 final products, in agreement with experimental results. The 1P(4s14p1) Zn atom is also inserted in the Si–H bond and the corresponding interaction surface shows an avoided crossing with the lowest-lying X 1A′ potential surface, adiabatically correlated with the Zn(1S:4s2)+SiH4 reactants. This interaction leads also to the ZnH+SiH3 products. The structure of the HZnSiH3 intermediate product was carefully studied as well as the dissociation channels leading to the ZnH+SiH3 and H+ZnSiH3 products. Accurate energy differences between these species are also reported. The qualitative difference in the behavior of the 3P(4s14p1) Zn reaction with methane and silane has been explained by analyzing the corresponding potential energy surfaces; the present results confirm the C–H bond steric hindrance hypothesis advanced by Wang et al. [J. Chem. Phys. 104, 9401 (1996)].
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