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( ${\tilde {\bf X}{}^3}\bf A&#39;&#39;$) surface

Wen-Li Zhao; Yong-Gang Wang; Lu-Lu Zhang; Da-Guang Yue; Qing-Tian Meng

doi:10.7498/aps.69.20200132

Journals >Acta Physica Sinica >Volume 69 >Issue 8 >Page 083401-1 > Article

Acta Physica Sinica
Vol. 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 Meng^3、*

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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DOI: 10.7498/aps.69.20200132 Cite this Article

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 Copy Citation Text

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

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

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

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

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

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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	${R_{\rm{d}}} = 11.0$, ${d_R} = 0.0006$
吸收势	${r_{\rm{d}}} = 7.5$, ${d_r} = 0.001$
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