| 反应N+NH→N2+H的态-态量子动力学研究 |
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| 引用本文： | 胡茜茜,杨俊英,谢代前.反应N+NH→N2+H的态-态量子动力学研究[J].高等学校化学学报,2015,36(11):2198. |
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| 作者姓名： | 胡茜茜 杨俊英 谢代前 |
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| 作者单位： | 南京大学化学化工学院, 理论与计算化学研究所, 介观化学教育部重点实验室, 南京 210093 |
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| 基金项目： | 国家自然科学基金(批准号: 21273104, 21133006)和国家重点基础研究发展计划项目(批准号: 2013CB834601)资助 |
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| 摘 要： | 采用在MRCI/aug-cc-pVQZ水平上构建的N2H基态势能面, 并运用Chebyshev实波包法研究了N + NH→N2 + H反应的量子动力学, 如反应几率、 积分截面以及产物振转态分布等. 在50~500 K温度范围内, 该反应的速率常数随着温度升高而递增, 与基于其它势能面的理论结果吻合. 然而, 在室温条件下, 所有理论计算的速率常数均显著大于实验值.
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| 关 键 词： | 量子动力学 波包 反应截面 速率常数 |
| 收稿时间： | 2015-07-30 |
State-to-state Quantum Dynamics of Reaction N+NH→N2+H |
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| HU Xixi,YANG Junying,XIE Daiqian.State-to-state Quantum Dynamics of Reaction N+NH→N2+H[J].Chemical Research In Chinese Universities,2015,36(11):2198. |
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| Authors: | HU Xixi YANG Junying XIE Daiqian |
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| Institution: | Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry of Ministry of Education,School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China |
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| Abstract: | Quantum dynamics of reaction N+NH→N2+H was investigated based on the recently constructed potential energy surface(PES) of N2H(12A') by Chebyshev real wavepacket method. The reaction probabilities, integral and diffe-rential cross sections, and ro-vibrational state distributions of the product were reported and compared with previous theoretical results. Besides, the calculated rate constants monotonically increase with the temperature from 50 K to 500 K, consistent with the available theoretical results obtained from other PESs. However, all the calculated values are significantly larger than the only experimental data at room temperature. |
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| Keywords: | Quantum dynamics Wavepacket propagation Cross section Rate constant |
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