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Accurate ab initio-based DMBE potential energy surface for HLi2(X  2A′) via scaling of the external correlation

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Abstract

A globally accurate potential energy surface is reported for the electronic ground-state HLi2 by fitting ab initio energies to double many-body expansion formalism. The total 3726 ab initio energies used to map the HLi2 potential energy surface are calculated using the multi-reference configuration interaction method, with their dynamical correlation being semiempirically corrected by the double many-body expansion-scaled external correlation method. The current potential energy surface generates an excellent fit of the ab initio energies, showing a small root-mean squared derivation of 0.636   kcal   mol-1. The topographical features of the HLi2 potential energy surface are examined in detail, which concludes that the H + Li2(X   1 Σ g ) → Li + LiH(X   1 Σ) reaction is essentially barrierless and the exothermicity is calculated to be 33.668   kcal   mol-1, thus corroborates the available experimental and theoretical results.

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Authors and Affiliations

  1. College of Physics and Electronics, Shandong Normal University, Jinan, 250014, P.R. China

    Yu-Zhi Song, Shou-Bao Gao & Qing-Tian Meng

  2. Department of Physics, Liaoning University, Shenyang, 110036, P.R. China

    Yong-Qing Li

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  1. Yu-Zhi Song
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  2. Yong-Qing Li
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  3. Shou-Bao Gao
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  4. Qing-Tian Meng
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Correspondence to Yu-Zhi Song or Qing-Tian Meng.

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Song, YZ., Li, YQ., Gao, SB. et al. Accurate ab initio-based DMBE potential energy surface for HLi2(X  2A′) via scaling of the external correlation. Eur. Phys. J. D 68, 3 (2014). https://doi.org/10.1140/epjd/e2013-40440-7

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