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The potential energy surfaces of the ground and excited states of carbon dioxide molecule

  • Structure of Matter and Quantum Chemistry
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Abstract

Potential energy surfaces (PESs) of the 1Al(1Σ + g ), 1B2 and 3B2 electronic states of CO2 have been computed as a function of the two bond distances and the bond angle. The calculations were based on the complete active space self consistent field (CASSCF) and multiconfigurational second-order perturbation theory (CASPT2) electronic structure models. From our calculations no crossing point between 1B2 and 3B2 states was found, but there is a crossing point located between 1B2 and 3A2 state on the PESs. The energy of the crossing point is lie 0.23 eV above the CO + O (3P), which is in agreement with the value of 0.27 eV on the experiment. This implies that the mechanism of the recombination of an oxygen atom with a carbon monoxide molecule: CO(X 1Σ+, ν) + O(3P)→3CO2*→1CO2*→CO(X 1Σ+, ν = 0) + O(1 D) may occur through the 3A2 state crossing the 1B2 state. The equilibrium geometries and adiabatic excitation energies of 1,3B2, 1,3A2 states of CO2 were reported and discussed in this paper, too.

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Authors and Affiliations

  1. Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University Beijing, 100875, Beijing, P.R. China

    Yingying Ma, Hao Zhang & Jian-Guo Yu

  2. Inner Mongolia University of Technology, Hohhot, 010051, P.R. China

    Yingying Ma

  3. Key Laboratory of Theoretical Chemistry of Environment, Ministry of Education, South China Normal University, Guangzhou, 510006, P.R. China

    Liang Peng

Authors
  1. Yingying Ma
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  2. Liang Peng
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  3. Hao Zhang
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  4. Jian-Guo Yu
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Correspondence to Yingying Ma.

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Ma, Y., Peng, L., Zhang, H. et al. The potential energy surfaces of the ground and excited states of carbon dioxide molecule. Russ. J. Phys. Chem. 88, 2339–2347 (2014). https://doi.org/10.1134/S0036024414130287

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  • DOI: https://doi.org/10.1134/S0036024414130287

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