Time-Dependent Quantum Mechanical Calculations on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley-Rideal Mechanism

Anthony J. H. M. Meijer; Adam J. Farebrother; David C. Clary; Andrew J. Fisher

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Time-Dependent Quantum Mechanical Calculations on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley-Rideal Mechanism

机译：通过Eley-Rideal机理在石墨表面形成氢分子的时变量子力学计算

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The associative desorption of H_2 (v,j) on a graphite(0001) surface via an Eley-Rideal mechanism has been studied theoretically. In our calculations we used a time-dependent wave packet method treating three degrees of freedom quantum mechanically. A newly developed potential energy surface based on plane-wave density functional calculations was employed. In our 3D calculations we find less vibrational excitation for the product H_2 molecules than in calculations that used only two degrees of freedom. However, the product H_2 molecules are formed rotationally excited. This could have important implications for the chemistry of H_2 in the intersterllar medium and the interpretation of astronomical data.

机译：从理论上研究了通过Eley-Rideal机理在石墨（0001）表面上对H_2（v，j）的缔合解吸。在我们的计算中，我们使用了与时间有关的波包方法，以机械方式处理了三个自由度量子。使用了基于平面波密度函数计算的新开发的势能面。在我们的3D计算中，与仅使用两个自由度的计算相比，我们发现产品H_2分子的振动激发更少。然而，产物H_2分子是旋转激发形成的。这可能对星际介质中H_2的化学性质和天文数据的解释具有重要意义。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2001年第11期|共10页
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Anthony J. H. M. Meijer; Adam J. Farebrother; David C. Clary; Andrew J. Fisher;
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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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1. Time-Dependent Quantum Mechanical Calculations on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley-Rideal Mechanism [J] . Anthony J. H. M. Meijer, Adam J. Farebrother, David C. Clary, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2001,第11期

机译：通过Eley-Rideal机理在石墨表面形成氢分子的时变量子力学计算
2. Isotope Effects in the Formation of Molecular Hydrogen on a Graphite Surface via an Eley-Rideal Mechanism [J] . Anthony J. H. M. Meijer, Adam J. Farebrother, David C. Clary The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2002,第39期

机译：通过Eley-Rideal机制在石墨表面形成分子氢的同位素效应
3. Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism [J] . Farebrother AJ., Clary DC., Fisher AJ., Chemical Physics Letters . 2000,第3a4期

机译：通过Eley-Rideal机理在石墨表面形成氢分子
4. A Story of Quantum Chemistry: From Research on Energy Transfer Mechanism in Collisions of the H_2~1∑_u~+ Excited State, to the Identification and Calculation of Novel Light Molecules that Hold Hydrogen in Molecular Form [C] . Cleanthes A. Nicolaides International Conference of Computational Methods in Sciences and Engineering . 2015

机译：量子化学的故事：从H_2〜1σ_u〜+激发态碰撞中的能量转移机制研究，以分子形式保持氢的新型光分子的鉴定和计算
5. A QUANTUM MECHANICAL INVESTIGATION OF THE ENERGY SURFACE OF THE REACTION (HELIUM PLUS TRIATOMIC HYDROGEN MOLECULAR ION) GOING TO (HELIUM-PROTON, DIATOMIC HYDROGEN). [D] . BENSON, MERLE JOHN. 1970

机译：对要进行反应（氦加上质子化氢分子离子）的反应（氦-质子化氢）进行能量表面的量子力学研究。
6. Characterization of a Catalytic Ligand Bridging Metal Ions in Phosphodiesterases 4 and 5 by Molecular Dynamics Simulations and Hybrid Quantum Mechanical/Molecular Mechanical Calculations [O] . Ying Xiong, Hai-Ting Lu, Yongjian Li, 2006

机译：分子动力学模拟和混合量子力学/分子力学计算表征磷酸二酯酶4和5中催化配体桥联金属离子
7. Surface coverage effects on the formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism [O] . Meijer AJHM, Fisher AJ, Clary DC 2003

机译：表面覆盖通过Eley-Rideal机理影响石墨表面上分子氢的形成

Time-Dependent Quantum Mechanical Calculations on the Formation of Molecular Hydrogen on a Graphite Surface via an Eley-Rideal Mechanism

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