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
Influence of Isotope Effects on the Stereodynamics of the N(4S)+H2 → NH+H Reactive System: a QCT Study
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
摘要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.
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.
(General theories and models of atomic and molecular collisions and interactions (including statistical theories, transition state, stochastic and trajectory models, etc.))
ZHANG Juan;CHU Tian-Shu**;DONG Shun-Le**;YUAN Shu-Ping;FU Ai-Ping;DUAN Yun-Bo
. Influence of Isotope Effects on the Stereodynamics of the N(4S)+H2 → NH+H Reactive System: a QCT Study[J]. 中国物理快报, 2011, 28(9): 93403-093403.
ZHANG Juan, CHU Tian-Shu**, DONG Shun-Le**, YUAN Shu-Ping, FU Ai-Ping, DUAN Yun-Bo
. Influence of Isotope Effects on the Stereodynamics of the N(4S)+H2 → NH+H Reactive System: a QCT Study. Chin. Phys. Lett., 2011, 28(9): 93403-093403.
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