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Acta Physica Sinica, Volume. 69, Issue 8, 083401-1(2020)

Wave packet quantum dynamics of ${\bf{C}}{(^3}{\bf{P}}) + {{\bf{H}}_2}({{\bf{X}}^1} \Sigma _{\bf{g}}^ + ) $$ \to {\bf{H}}{(^2}{\bf{S}}) + {\bf{CH}}{(^2} \Pi ) $ reaction based on new CH2( ${\tilde {\bf X}{}^3}\bf A''$) surface

Wen-Li Zhao1, Yong-Gang Wang1, Lu-Lu Zhang2, Da-Guang Yue2, and Qing-Tian Meng3、*
Author Affiliations
  • 1School of Information Science and Engineering, Shandong Agricultural University, Taian 271018, China
  • 2School of Science, Shandong Jiaotong University, Jinan 250357, China
  • 3School of Physics and Electronics, Shandong Normal University, Jinan 250358, China
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    AbstractGet PDF(in Chinese)
    Figures&Tables (7)
    Equations (9)
    References (46)
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    Figures & Tables(7)
    Equipotential contour plot for CH2, the contour increments are 0.1 eV: (a) For bond stretching in C-H-H linear geometry; (b) for T-shaped insertion of C into H2 diatoms.

    Fig. 1. Equipotential contour plot for CH2, the contour increments are 0.1 eV: (a) For bond stretching in C-H-H linear geometry; (b) for T-shaped insertion of C into H2 diatoms.

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    The minimum energy paths as a function of RCH-RHH at 90° and 180°.

    Fig. 2. The minimum energy paths as a function of RCH-RHH at 90° and 180°.

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    The reaction probabilities vs. collision energy at different J.

    Fig. 3. The reaction probabilities vs. collision energy at different J.

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    Comparisons between the CC and CS probability.

    Fig. 4. Comparisons between the CC and CS probability.

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    The integral cross section of the C+H2 reaction.

    Fig. 5. The integral cross section of the C+H2 reaction.

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    The rate constant of the C+H2 reaction.

    Fig. 6. The rate constant of the C+H2 reaction.

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    • Table 1.

      Parameters used in wave packet calculation (The atomic unit is used in the calculation unless otherwise stated).

      波包计算中的数值参量(除特殊说明, 均采用原子单位a.u.)

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      Table 1.

      Parameters used in wave packet calculation (The atomic unit is used in the calculation unless otherwise stated).

      波包计算中的数值参量(除特殊说明, 均采用原子单位a.u.)

      坐标取值范围 和基组数 $R \in ({10^{{\rm{ - }}16}}, \, 16)$, $({N_R} = 203)$
      $r \in (0.5, \, 12)$, $({N_r} = 99)$
      $\gamma \in ({90^ \circ }, \, {180^ \circ })$, $({N_\gamma } = 50)$
      吸收势${R_{\rm{d}}} = 11.0$, ${d_R} = 0.0006$
      ${r_{\rm{d}}} = 7.5$, ${d_r} = 0.001$
      初始波包${R_0} = 8.0$, ${E_0} = 1.55\;{\rm{ eV}}$, $\delta = 0.3$
      光谱控制0.5
      流计算的位置${r_{\rm{f}}} = 7.4$
      传播步数100000
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    Wen-Li Zhao, Yong-Gang Wang, Lu-Lu Zhang, Da-Guang Yue, Qing-Tian Meng. Wave packet quantum dynamics of ${\bf{C}}{(^3}{\bf{P}}) + {{\bf{H}}_2}({{\bf{X}}^1} \Sigma _{\bf{g}}^ + ) $$ \to {\bf{H}}{(^2}{\bf{S}}) + {\bf{CH}}{(^2} \Pi ) $ reaction based on new CH2( ${\tilde {\bf X}{}^3}\bf A''$) surface [J]. Acta Physica Sinica, 2020, 69(8): 083401-1

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    Paper Information

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    Received: Jan. 18, 2020

    Accepted: --

    Published Online: Nov. 24, 2020

    The Author Email:

    DOI:10.7498/aps.69.20200132

    Topics

    Nuclear physics
    Particles and fields
    Particle and nuclear astrophysics and cosmology