Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energy surface

Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China.
The Journal of Chemical Physics (Impact Factor: 2.95). 01/2011; 134(2):024315. DOI: 10.1063/1.3521477
Source: PubMed


Variational transition state theory calculations with the correction of multidimensional tunneling are performed on a 12-dimensional ab initio potential energy surface for the H + SiH(4) abstraction reaction. The surface is constructed using a dual-level strategy. For the temperature range 200-1600 K, thermal rate constants are calculated and kinetic isotope effects for various isotopic species of the title reaction are investigated. The results are in very good agreement with available experimental data.

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Available from: Zhijun Zhang, Aug 15, 2014
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    • "Two levels of ab initio calculations were performed for the PES construction which involves a dual-level strategy [43]. The electronic energies in the lower-level calculations are calculated with the state-averaged complete active space self-consistent field (SA-CASSCF) and internally contracted multireference configuration interaction (icMRCI) methods [44] [45] [46] [47]. "
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