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Computational study on fluorine atom reaction with silane molecule (SiH4)

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Abstract

The fluorine atom’s reaction with silane molecule (SiH4) is investigated in this work. Two reaction channels which form SiH3+HF and SiH3F+H are discussed in the microscopic level. The analyses of transition states show that the SiH3+HF channel proceeds through a direct hydrogen abstract mechanism and the SiH3F+H channel could take place via the substitution mechanism. The energetic information of the potential energy surface has been obtained using high-level ab initio molecular orbital theory. A dual-level direct dynamics method is employed to calculate the rate constants of the title reaction. The rate constants of the hydrogen abstraction channel are much larger than the substitution channel. The calculated rate constants are in best agreement with available experimental result.

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Acknowledgments

This work was supported by the Institute of Theoretical Chemistry under specialized research fund for the Doctoral Program of Higher Education (20110061110018).

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  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

    Angyang Yu

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  1. Angyang Yu
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Correspondence to Angyang Yu.

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Yu, A. Computational study on fluorine atom reaction with silane molecule (SiH4). J IRAN CHEM SOC 11, 593–598 (2014). https://doi.org/10.1007/s13738-013-0350-1

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  • DOI: https://doi.org/10.1007/s13738-013-0350-1

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