| ATOMIC AND MOLECULAR PHYSICS |
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Influence of Isotope Effects on the Stereodynamics of the N(4S)+H2 → NH+H Reactive System: a QCT Study |
| ZHANG Juan1, CHU Tian-Shu2**, DONG Shun-Le1**, YUAN Shu-Ping2, FU Ai-Ping2, DUAN Yun-Bo2
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1College of Information Science and Engineering, Ocean University of China, Qingdao 266071
2Institute for Computational Sciences and Engineering, Laboratory of New Fiber Materials and Modern Textiles, the Growing Base for the State Key Laboratory, Qingdao University, Qingdao 266071
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| Cite this article: |
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ZHANG Juan, CHU Tian-Shu, DONG Shun-Le et al 2011 Chin. Phys. Lett. 28 093403 |
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Abstract To investigate the isotopic effects and their influence on the stereodynamical properties of the N(4S)+H2 reaction system, quasi−classical trajectory (QCT) calculations are carried out on the 4A" double many−body expansion (DMBE) potential energy surface (PES) [Phys. Chem. Chem. Phys. 7 (2005) 2867] at a collision energy of 40 kcal/mol. The generalized polarization-dependent differential cross sections (PDDCSs) and the three angular distributions of P(θr), P(φr) and P(θr,φr) are presented and discussed for the title reaction and its isotope variants. It is revealed that both intermolecular and intramolecular isotope effects can exert a substantial influence on the product polarizations.
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| Keywords:
34.10.+x
34.50.Lf
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Received: 24 May 2011
Published: 30 August 2011
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| PACS: |
34.10.+x
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(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
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34.50.Lf
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(Chemical reactions)
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