基于新CH<sub>2</sub>(<inline-formula><tex-math id="M1">\begin{document}${\tilde {\bf{X}}{}^3}{\bf{A''}}$\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="8-20200132_M1.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="8-20200132_M1.png"/></alternatives></inline-formula>)势能面的<inline-formula><tex-math id="Z-20200417044602-1">\begin{document}${\bf C}{\bf({}^3}{\bf{P})} + {\bf{H}_2(}{\bf X^1}\Sigma _{\bf g}^ + {\bf )}  $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="8-20200132_Z-20200417044602-1.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="8-20200132_Z-20200417044602-1.png"/></alternatives></inline-formula> <inline-formula><tex-math id="Z-20200418092414-1">\begin{document}$ \to {\bf H({}^2}{\bf S}) + {\bf CH}{(\bf{}^2}\Pi ) $\end{document}</tex-math><alternatives><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="8-20200132_Z-20200418092414-1.jpg"/><graphic xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="8-20200132_Z-20200418092414-1.png"/></alternatives></inline-formula>反应量子波包动力学

赵文丽; 王永刚; 张路路; 岳大光; 孟庆田

doi:10.7498/aps.69.20200132

摘要

基于一个最新的CH₂$(\tilde{\rm X}{}^3 {\rm A''})$势能面, 运用切比雪夫波包方法对初始态为($\nu = 0{\rm{ }},j = 0$)的$ {\rm{C}}\left( {^3{\rm{P}}} \right) + $$ {\rm H}_2 ({\rm X}^1\Sigma^+_{\rm g}) \to {\rm H} ({}^2{\rm S}) + {\rm CH}({}^2\Pi)$反应体系在1.0—2.0 eV 的碰撞能量范围内进行了动力学研究. 通过对角动量量子数J = 60以下的所有分波进行计算, 得到了反应几率、积分散射截面和速率常数. 计算中用到了耦合态近似方法和考虑科里奥利耦合效应的精确量子方法. 通过对比发现, 随着角动量量子数以及能量的增加, 科里奥利耦合效应的影响越发显著, 因而对于该反应体系, 科里奥利耦合效应不可忽略. 本文计算所得的积分散射截面和速率常数尚无实验数据可以比较, 对该反应的后续研究有一定的参考价值.

关键词:

Abstract

The C(³P) + H₂→ CH+H reaction in a collision energy range of 1.0–2.0 eV with the initial state $\nu = 0{\rm{ }},j = 0$ is investigated based on the new potential energy surface (PES) by using the Chebyshev wave packet method. All partial wave contributions up to J = 60 are calculated explicitly by the coupled state (CS) approximation method and the Coriolis coupling (CC) effect. Dynamic properties such as reaction probabilities, integral cross sections, and state specific rate constants are calculated. The calculated probabilities and integral reaction cross sections display an increasing trend with the increase of the collision energy and an oscillatory structure due to the CH₂ well on the reaction path. The thermal rate constants of the endoergic reaction with a temperature ranging from 1000 K to 2000 K are obtained also. The calculated rate constants increase in the entire temperature range, showing a sharp T dependence in a range of 1400–2000 K. The rate constants are sensitive to the temperature due to the high threshold of the title reaction. In addition, the results of the exact calculations including CC effect are compared with those from the CS approximation. For smaller J, the CS probabilities are larger than the CC results, while for larger J, they are smaller than the CC ones. For reaction cross sections and rate constants, the CS results and the CC ones are in good agreement with each other at lower energy. However, they turn different at higher energy. The comparison between the CC and CS results indicates that neglecting the Coriolis coupling leads the cross sections and the rate constants to be underestimated due to the formation of a CH₂ complex supported by stationary point of CH₂(${\tilde{\rm X}}{}^3 \rm A''$) PES. It is suggested that the CH₂ complex plays an important role in the process of the title reaction. However, it seems to overestimate the CS and CC rate constants because the barrier recrossing is neglected. Unfortunately, the results obtained in the present work have no corresponding theoretical or experimental data to be compared with, therefore these results provide simply a certain reference significance to the follow-up study of the title reaction.

Keywords:

作者及机构信息

1.
山东农业大学信息科学与工程学院, 泰安　271018

2.
山东交通学院理学院, 济南　250357

3.
山东师范大学物理与电子科学学院, 济南　250358

通信作者: 孟庆田, qtmeng@sdnu.edu.cn

基金项目: 国家级-超冷原子-分子碰撞及其光缔合的量子立体动力学研究(11674198)

Authors and contacts

1.
School of Information Science and Engineering, Shandong Agricultural University, Taian 271018, China

2.
School of Science, Shandong Jiaotong University, Jinan 250357, China

3.
School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Meng Qing-Tian, qtmeng@sdnu.edu.cn

文章全文 : translate this paragraph

参考文献

[1]	Bockhorn H, Galdo N, Herbertz H A, Fetting F 1971 Combust. Sci. Technol. 2 329 Google Scholar
[2]	Flower D R, Pineau des Foreêts G 1998 Mon. Not. R. Astron. Soc. 297 1182 Google Scholar
[3]	Bucher M E, Glinski R J 1999 Mon. Not. R. Astron. Soc. 308 29 Google Scholar
[4]	Bearda R A, vanHemert M C, vanDishoeck E F 1992 J. Chem. Phys. 97 8240 Google Scholar
[5]	Scott D C, De Juan, J, Robie D C, Schwartz-Lavi D, Reisler H 1992 J. Phys. Chem. 96 2509 Google Scholar
[6]	Jursich G M, Wiesenfeld J R 1985 J. Chem. Phys. 83 910 Google Scholar
[7]	Mikulecky K, Gericke K H 1993 J. Chem. Phys. 98 1244 Google Scholar
[8]	Bussery-Honvault B, Honvault P, Launay J M 2001 J. Chem. Phys. 115 10701 Google Scholar
[9]	Bussery-Honvault B, Julien J, Honvault P, Launay J M 2005 Phys. Chem. Chem. Phys. 7 1476 Google Scholar
[10]	Joseph S, Varandas A J C 2009 J. Phys. Chem. A 113 4175 Google Scholar
[11]	Zhang C F, Fu M K, Shen Z T, Ma H T, Bian W S 2014 J. Chem. Phys. 140 234301 Google Scholar
[12]	Lin S Y, Guo H 2004 J. Phys. Chem. A 108 2141 Google Scholar
[13]	Sun Z P, Zhang C F, Lin S Y, Zheng Y J, Meng Q T, Bian W S 2013 J. Chem. Phys. 139 014306 Google Scholar
[14]	Lu R F, Wang Y H, Deng K M 2013 J. Comput. Chem. 34 1735 Google Scholar
[15]	Joseph S, Caridade P J S B, Varandas A J C 2011 J. Phys. Chem. A 115 7882 Google Scholar
[16]	Wu Y, Zhang C F, Cao J W, Bian W S 2014 J. Phys. Chem. A 118 4235 Google Scholar
[17]	Shen Z T, Cao J W, Bian W S 2015 J. Chem. Phys. 142 164309 Google Scholar
[18]	Hickson K M, Suleimanov Y V 2017 Phys. Chem. Chem. Phys. 19 480 Google Scholar
[19]	González-Lezana T, Larrégaray P, Bonnet L, Wu Y N, Bian W S 2018 J. Chem. Phys. 148 234305 Google Scholar
[20]	Knowles P, Handy N C, Carter S 1983 Mol. Phys. 49 681 Google Scholar
[21]	Murrell J, Dunne L 1983 Chem. Phys. Lett. 102 155 Google Scholar
[22]	Harding L B, Guadagnini R, Schatz G C 1993 J. Phys. Chem. 97 5472 Google Scholar
[23]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803 Google Scholar
[24]	Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514 Google Scholar
[25]	van Harrevelt R, Van Hemert M C, Schatz G C 2002 J. Chem. Phys. 116 6002 Google Scholar
[26]	Gamallo P, Defazio P, Akpinar S, Petrongolo C 2012 J. Phys. Chem. A 116 8291 Google Scholar
[27]	Guadagnini R, Schatz G C 1996 J. Phys. Chem. 100 18944 Google Scholar
[28]	Scholefield M R, Choi J H, Goyal S, Reisler H 1998 Chem. Phys. Lett. 288 487 Google Scholar
[29]	Ehbrecht A, Kowalski A, Ottinger Ch 1998 Chem. Phys. Lett. 284 205 Google Scholar
[30]	Zhang L L, Liu D, Yue D G, Song Y Z, Meng Q T 2020 J. Phys. B: At. Mol. Opt. Phys. 53 095202 Google Scholar
[31]	Zhang J Z H 1999 Theory and Application of Quantum Molecular Dynamics (Singapore: World Scientific) pp201–218
[32]	Gao F, Wang X L, Zhao W L, Song Y Z, Meng Q T 2018 Eur. Phys. J. D 72 224 Google Scholar
[33]	Gao F, Zhang L L, Zhao W L, Meng Q T, Song Y Z 2019 J. Chem. Phys. 150 224304 Google Scholar
[34]	Mandelshtam V A, Taylor H S 1995 J. Chem. Phys. 102 7390 Google Scholar
[35]	Mandelshtam V A, Taylor H S 1995 J. Chem. Phys. 103 2903 Google Scholar
[36]	Tal-Ezer H, Kosloff R 1984 J. Chem. Phys. 81 3967 Google Scholar
[37]	Zhang D H, Zhang J Z H 1994 J. Chem. Phys. 101 1146 Google Scholar
[38]	Meijer A J H M, Goldfield E M, Gray S K, Balint-Kurti G G 1998 Chem. Phys. Lett. 293 270 Google Scholar
[39]	Althorpe S C 2001 J. Chem. Phys. 114 1601 Google Scholar
[40]	Lin S Y, Guo H 2006 J. Chem. Phys. 124 031101 Google Scholar
[41]	Blint R, Newton M 1975 Chem. Phys. Lett. 32 178 Google Scholar
[42]	Zhai H C, Lin S Y 2015 Chem. Phys. 455 57 Google Scholar
[43]	Carroll T E, Goldfield E M 2001 J. Phys. Chem. A 105 2251 Google Scholar
[44]	Meijer A J H M, Goldeld E M 1999 J. Chem. Phys. 110 870 Google Scholar
[45]	Chu T S, Han K L 2008 Phys. Chem. Chem. Phys. 10 2431 Google Scholar
[46]	Peng Y, Jiang Z A, Chen J S 2017 J. Phys. Chem. A 121 2209 Google Scholar

施引文献

图 1 CH₂等势线, 图中等势线间隔为0.1 eV　(a) C沿着共线构型靠近H₂分子; (b) C 沿着T构型插入H₂

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.

下载: 全尺寸图片幻灯片

图 2 90°和180°的最小能量路径

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

下载: 全尺寸图片幻灯片

图 3 不同分波的反应几率随着碰撞能量的变化

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

下载: 全尺寸图片幻灯片

图 4 CC与CS反应几率比较

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

下载: 全尺寸图片幻灯片

图 5 C+H₂反应的积分散射截面

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

下载: 全尺寸图片幻灯片

图 6 C+H₂反应的速率常数

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

下载: 全尺寸图片幻灯片

表 1 波包计算中的数值参量(除特殊说明, 均采用原子单位a.u.)

Table 1. Parameters used in wave packet calculation (The atomic unit is used in the calculation unless otherwise stated).

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

下载: 导出CSV

[1]	Bockhorn H, Galdo N, Herbertz H A, Fetting F 1971 Combust. Sci. Technol. 2 329 Google Scholar
[2]	Flower D R, Pineau des Foreêts G 1998 Mon. Not. R. Astron. Soc. 297 1182 Google Scholar
[3]	Bucher M E, Glinski R J 1999 Mon. Not. R. Astron. Soc. 308 29 Google Scholar
[4]	Bearda R A, vanHemert M C, vanDishoeck E F 1992 J. Chem. Phys. 97 8240 Google Scholar
[5]	Scott D C, De Juan, J, Robie D C, Schwartz-Lavi D, Reisler H 1992 J. Phys. Chem. 96 2509 Google Scholar
[6]	Jursich G M, Wiesenfeld J R 1985 J. Chem. Phys. 83 910 Google Scholar
[7]	Mikulecky K, Gericke K H 1993 J. Chem. Phys. 98 1244 Google Scholar
[8]	Bussery-Honvault B, Honvault P, Launay J M 2001 J. Chem. Phys. 115 10701 Google Scholar
[9]	Bussery-Honvault B, Julien J, Honvault P, Launay J M 2005 Phys. Chem. Chem. Phys. 7 1476 Google Scholar
[10]	Joseph S, Varandas A J C 2009 J. Phys. Chem. A 113 4175 Google Scholar
[11]	Zhang C F, Fu M K, Shen Z T, Ma H T, Bian W S 2014 J. Chem. Phys. 140 234301 Google Scholar
[12]	Lin S Y, Guo H 2004 J. Phys. Chem. A 108 2141 Google Scholar
[13]	Sun Z P, Zhang C F, Lin S Y, Zheng Y J, Meng Q T, Bian W S 2013 J. Chem. Phys. 139 014306 Google Scholar
[14]	Lu R F, Wang Y H, Deng K M 2013 J. Comput. Chem. 34 1735 Google Scholar
[15]	Joseph S, Caridade P J S B, Varandas A J C 2011 J. Phys. Chem. A 115 7882 Google Scholar
[16]	Wu Y, Zhang C F, Cao J W, Bian W S 2014 J. Phys. Chem. A 118 4235 Google Scholar
[17]	Shen Z T, Cao J W, Bian W S 2015 J. Chem. Phys. 142 164309 Google Scholar
[18]	Hickson K M, Suleimanov Y V 2017 Phys. Chem. Chem. Phys. 19 480 Google Scholar
[19]	González-Lezana T, Larrégaray P, Bonnet L, Wu Y N, Bian W S 2018 J. Chem. Phys. 148 234305 Google Scholar
[20]	Knowles P, Handy N C, Carter S 1983 Mol. Phys. 49 681 Google Scholar
[21]	Murrell J, Dunne L 1983 Chem. Phys. Lett. 102 155 Google Scholar
[22]	Harding L B, Guadagnini R, Schatz G C 1993 J. Phys. Chem. 97 5472 Google Scholar
[23]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803 Google Scholar
[24]	Knowles P J, Werner H J 1988 Chem. Phys. Lett. 145 514 Google Scholar
[25]	van Harrevelt R, Van Hemert M C, Schatz G C 2002 J. Chem. Phys. 116 6002 Google Scholar
[26]	Gamallo P, Defazio P, Akpinar S, Petrongolo C 2012 J. Phys. Chem. A 116 8291 Google Scholar
[27]	Guadagnini R, Schatz G C 1996 J. Phys. Chem. 100 18944 Google Scholar
[28]	Scholefield M R, Choi J H, Goyal S, Reisler H 1998 Chem. Phys. Lett. 288 487 Google Scholar
[29]	Ehbrecht A, Kowalski A, Ottinger Ch 1998 Chem. Phys. Lett. 284 205 Google Scholar
[30]	Zhang L L, Liu D, Yue D G, Song Y Z, Meng Q T 2020 J. Phys. B: At. Mol. Opt. Phys. 53 095202 Google Scholar
[31]	Zhang J Z H 1999 Theory and Application of Quantum Molecular Dynamics (Singapore: World Scientific) pp201–218
[32]	Gao F, Wang X L, Zhao W L, Song Y Z, Meng Q T 2018 Eur. Phys. J. D 72 224 Google Scholar
[33]	Gao F, Zhang L L, Zhao W L, Meng Q T, Song Y Z 2019 J. Chem. Phys. 150 224304 Google Scholar
[34]	Mandelshtam V A, Taylor H S 1995 J. Chem. Phys. 102 7390 Google Scholar
[35]	Mandelshtam V A, Taylor H S 1995 J. Chem. Phys. 103 2903 Google Scholar
[36]	Tal-Ezer H, Kosloff R 1984 J. Chem. Phys. 81 3967 Google Scholar
[37]	Zhang D H, Zhang J Z H 1994 J. Chem. Phys. 101 1146 Google Scholar
[38]	Meijer A J H M, Goldfield E M, Gray S K, Balint-Kurti G G 1998 Chem. Phys. Lett. 293 270 Google Scholar
[39]	Althorpe S C 2001 J. Chem. Phys. 114 1601 Google Scholar
[40]	Lin S Y, Guo H 2006 J. Chem. Phys. 124 031101 Google Scholar
[41]	Blint R, Newton M 1975 Chem. Phys. Lett. 32 178 Google Scholar
[42]	Zhai H C, Lin S Y 2015 Chem. Phys. 455 57 Google Scholar
[43]	Carroll T E, Goldfield E M 2001 J. Phys. Chem. A 105 2251 Google Scholar
[44]	Meijer A J H M, Goldeld E M 1999 J. Chem. Phys. 110 870 Google Scholar
[45]	Chu T S, Han K L 2008 Phys. Chem. Chem. Phys. 10 2431 Google Scholar
[46]	Peng Y, Jiang Z A, Chen J S 2017 J. Phys. Chem. A 121 2209 Google Scholar

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基于新CH₂(${\tilde {\bf{X}}{}^3}{\bf{A''}}$)势能面的${\bf C}{\bf({}^3}{\bf{P})} + {\bf{H}_2(}{\bf X^1}\Sigma _{\bf g}^ + {\bf )} $ $ \to {\bf H({}^2}{\bf S}) + {\bf CH}{(\bf{}^2}\Pi ) $反应量子波包动力学

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

摘要

Abstract

作者及机构信息

1.
山东农业大学信息科学与工程学院, 泰安　271018

2.
山东交通学院理学院, 济南　250357

3.
山东师范大学物理与电子科学学院, 济南　250358

通信作者: 孟庆田, qtmeng@sdnu.edu.cn

Authors and contacts

1.
School of Information Science and Engineering, Shandong Agricultural University, Taian 271018, China

2.
School of Science, Shandong Jiaotong University, Jinan 250357, China

3.
School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Meng Qing-Tian, qtmeng@sdnu.edu.cn

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基于新CH2(${\tilde {\bf{X}}{}^3}{\bf{A''}}$)势能面的${\bf C}{\bf({}^3}{\bf{P})} + {\bf{H}_2(}{\bf X^1}\Sigma _{\bf g}^ + {\bf )} $ $ \to {\bf H({}^2}{\bf S}) + {\bf CH}{(\bf{}^2}\Pi ) $反应量子波包动力学

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

摘要

Abstract

作者及机构信息

1. 山东农业大学信息科学与工程学院, 泰安 271018 2. 山东交通学院理学院, 济南 250357 3. 山东师范大学物理与电子科学学院, 济南 250358

通信作者: 孟庆田, qtmeng@sdnu.edu.cn

Authors and contacts

1. School of Information Science and Engineering, Shandong Agricultural University, Taian 271018, China 2. School of Science, Shandong Jiaotong University, Jinan 250357, China 3. School of Physics and Electronics, Shandong Normal University, Jinan 250358, China

Corresponding author: Meng Qing-Tian, qtmeng@sdnu.edu.cn

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基于新CH₂(${\tilde {\bf{X}}{}^3}{\bf{A''}}$)势能面的${\bf C}{\bf({}^3}{\bf{P})} + {\bf{H}_2(}{\bf X^1}\Sigma _{\bf g}^ + {\bf )} $ $ \to {\bf H({}^2}{\bf S}) + {\bf CH}{(\bf{}^2}\Pi ) $反应量子波包动力学

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

1.
山东农业大学信息科学与工程学院, 泰安　271018

2.
山东交通学院理学院, 济南　250357

3.
山东师范大学物理与电子科学学院, 济南　250358

1.
School of Information Science and Engineering, Shandong Agricultural University, Taian 271018, China

2.
School of Science, Shandong Jiaotong University, Jinan 250357, China

3.
School of Physics and Electronics, Shandong Normal University, Jinan 250358, China