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A fullyab initio potential energy surface for ClH2 reactive system

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Abstract

Anab initio analytical potential energy surface called BW3 for the ClH2 reactive system is presented. The fit of this surface is based on about 1 200ab initio energy points, computed with multi-reference configuration interaction(MRCI) and scaling external correlation (SEC) method and a very large basis set. The precision in the fit is very high. The BW3 surface could reproduce correctly the dissociation energy of H2 and HCl, and the endothermicity of the Cl + H2 abstraction reaction. For the Cl + H2 abstraction reaction, the saddle point of BW3 lies in collinear geometries, and the barrier height is 32.84 kJ/mol; for the H + ClH exchange reaction, the barrier of BW3 is also linear, with a height of 77.40 kJ/mol.

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Authors and Affiliations

  1. Institute of Theoretical Chemistry, Shandong University, 250100, Jinan, China

    Wensheng Bian & Chengbu Liu

  2. Institute of Theoretical Chemistry, University of Stuttgart, Stuttgart, Germany

    H. J. Werner

Authors
  1. Wensheng Bian
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  2. Chengbu Liu
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  3. H. J. Werner
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Correspondence to Wensheng Bian.

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Bian, W., Liu, C. & Werner, H.J. A fullyab initio potential energy surface for ClH2 reactive system. Sc. China Ser. B-Chem. 43, 396–404 (2000). https://doi.org/10.1007/BF02969445

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  • DOI: https://doi.org/10.1007/BF02969445

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