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Effects of Vibrational and Rotational Excitations on Dissociative Chemisorption Dynamics of N_(2) on Fe(111)

Chinese Journal of Chemical Physics 2022年第3期35卷 443-450,I0001,I0002页

作者： Huixia Shi Tianhui Liu YanlinFu Hao Wu Bina Fu dong hzhang Zhang Dayu School of Chemistry Dalian University of TechnologyDalian 116024China State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China

The dissociative chemisorption of N_(2) is the rate-limiting step for ammonia synthesis in ***,we investigated the role of initially vibrational excitation and ro-tational excitation of N_(2) for its reactivity on the Fe(111)surface,based on a recently developed six-dimensional potential energy ***-dimensional quantum dynamics study was carried out to investi-gate the effect of vibrational excitation for incidence energy below 1.6 eV,due to sig-nificant quantum effects for this *** effects of vibrational and rotational excitations at high incidence energies were revealed by quasiclassical trajectory *** found that raising the translational energy can enhance the dissociation probability to some extent,however,the vibrational excitation or rotational excitation can promote disso-ciation more efficiently than the same amount of translational *** study provides valuable insight into the mode-specific dynamics of this heavy diatom-surface reaction.

关键词： Quantum dynamics Quasiclassical trajectory Dissociative chemisorption Vi-brational excitation Rotational excitation

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Roaming Dynamics of H+C_(2)D_(2) Reaction on Fundamental-Invariant Neural Network Potential Energy Surface

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Chinese Journal of Chemical Physics 2022年第2期35卷 295-302,I0002页

作者： Yuyao Bai Yan-Lin Fu Yong-Chang Han Bina Fu dong hzhang State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalian 116023China School of Physics Dalian University of TechnologyDalian 116024China

We performed extensive quasiclassical trajectory calculations for the H+C_(2)D_(2)→HD+C_(2)D/D_(2)+C_(2)H reaction based on a recently developed,global and accurate potential energy surface by the fundamental-invariant neural network *** direct abstraction pathway plays a minor role in the overall reactivity,which can be negligible as compared with the roaming *** acetylenefacilitated roaming pathway dominates the reactivity,with very small contributions from the vinylidene-facilitated *** the roaming pathways proceed via the short-lived or long-lived complex forming process,the computed branching ratio of product HD to D_(2) is not far away from 2:1,implying roaming dynamics for this reaction is mainly contributed from the long-lived complex-forming *** resulting angular distributions for the two product channels are also quite *** computational results give valuable insights into the significance and isotope effects of roaming dynamics in the biomolecular reactions.

关键词： Roaming dynamics Acetylene Vinylidene Isotope effects

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