A Comparison of the Isotope Effect for the N+N{sub}2 Reaction Calculated on Two Potential Energy Surfaces

机译：在两个潜在能量表面计算的N + N {Sub} 2反应的同位素效应的比较

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The atom-diatom time independent quantum reactive scattering program ABC implemented on the COMPCHEM section of the EGEE computing Grid has been used to compute isotope effects for the nitrogen atom - nitrogen molecule reactions. Exact J=0 quantum scattering calculations were performed for both the 14{sup left}N+28{sup left}N{sub}2 and 14{sup left}N+28{sup left}N{sub}2 reactions on two different potential energy surfaces. Related reaction thresholds, reactive resonances and product distributions are discussed. J-shifting thermal rate coefficients are also calculated for a comparison with the experiment.

机译：在EGEE计算网格的COMPCHEM部分上实现的原子硅藻时间独立量子反应性散射程序ABC已经用于计算氮原子氮素分子反应的同位素效应。对两个{sup left} n + 28 {sup left} n {sub} n + 28 {sup left} n {sub} 2进行了精确的j = 0量子散射计算.2不同的潜在能量表面。讨论了相关的反应阈值，反应谐振和产品分布。还计算J-Shifting热速率系数与实验相比计算。

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《International Conference on Computational Science and Its Applications》|2008年||共13页
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Sergio Rampino; Dimitris Skouteris; Antonio Lagana; Ernesto Garcia;
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中图分类 TP3-53;
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Reactive scattering; Quantum dynamics and kinetics; Nitrogen exchange reaction; Reactive resonances; Isotope effect;

机译：反应散射;量子动态和动力学;氮交换反应;反应共振;同位素效应;

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2. The lowest-lying electronic singlet and triplet potential energy surfaces for the HNO-NOH system: Energetics, unimolecular rate constants, tunneling and kinetic isotope effects for the isomerization and dissociation reactions [J] . Bozkaya U., Turney J.M., Yamaguchi Y., The Journal of Chemical Physics . 2012,第16期

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机译：HNO-NOH系统的最低电子单重态和三重态势能面：异构化和解离反应的能量学，单分子速率常数，隧穿和动力学同位素效应
4. A Comparison of the Isotope Effect for the N+N{sub}2 Reaction Calculated on Two Potential Energy Surfaces [C] . Sergio Rampino, Dimitris Skouteris, Antonio Lagana, International Conference on Computational Science and Its Applications . 2008

机译：在两个潜在能量表面计算的N + N {Sub} 2反应的同位素效应的比较
5. Chemical reaction dynamics and potential energy surfaces for hydrogen transfer reactions and large systems. [D] . Pu, Jingzhi. 2004

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6. Comparison of calculated and experimental isotope edited FTIR difference spectra for purple bacterial photosynthetic reaction centers with different quinones incorporated into the QA binding site [O] . Nan Zhao, Hari P. Lamichhane, Gary Hastings 2013

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7. CONVERGED 3-DIMENSIONAL QUANTUM-MECHANICAL REACTION PROBABILITIES FOR THE F+H-2 REACTION ON A POTENTIAL-ENERGY SURFACE WITH REALISTIC ENTRANCE AND EXIT CHANNELS AND COMPARISONS TO RESULTS FOR 3 OTHER SURFACES [O] . LYNCH GC 2011

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8. Calculated potential surfaces for the reactions: O N2 yields NO N and N O2 yields NO O [R] . Walch, Stephen P., Jaffe, Richard J. 1986

机译：计算的反应潜在表面：O N2产生NO N，N O 2产生NO O.

A Comparison of the Isotope Effect for the N+N{sub}2 Reaction Calculated on Two Potential Energy Surfaces

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