On the Rate Constant for the Association Reaction H + CN + Ar ->HCN + Ar

S. P. J. Rodrigues; A. J. C. Varandas

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On the Rate Constant for the Association Reaction H + CN + Ar ->HCN + Ar

机译：缔合反应H + CN + Ar-> HCN + Ar的速率常数

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The importance of the chaperon mechanism (via ArCN or ArH complex formation) is investigated for the title reaction. All calculations employ the classical trajectory method to obtain the reactive cross sections while the equilibrium constants are estimated from statistical mechanics. A detailed analysis of the various approximations to the equilibrium constant is presented. Exploratory calculations based on the energy transfer mechanism are also reported. In addition, the decay rates of the HCN~* and ArCN~* species are examined in order to get insight on the detailed microscopic molecular dynamics. The chaperon mechanism is found to be important only at low temperatures, while the energy-transfer mechanism dominates for moderate and high ones.

机译：研究了分子伴侣机制的重要性（通过ArCN或ArH络合物的形成）对于标题反应的重要性。所有计算均采用经典轨迹法来获得反应截面，而平衡常数则由统计力学估算得出。给出了对平衡常数的各种近似的详细分析。还报告了基于能量传递机制的探索性计算。此外，还对HCN〜*和ArCN〜*物种的衰变速率进行了研究，以了解详细的微观分子动力学。发现分子伴侣机制仅在低温下才重要，而能量传递机制在中等和高温机制中占主导地位。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |1999年第32期|共7页
作者
S. P. J. Rodrigues; A. J. C. Varandas;
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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. On the Rate Constant for the Association Reaction H + CN + Ar ->HCN + Ar [J] . S. P. J. Rodrigues, A. J. C. Varandas The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 1999,第32期

机译：缔合反应H + CN + Ar-> HCN + Ar的速率常数
2. Theoretical study of the He-HCN,Ne-HCN,Ar-HCN, and Kr-HCN complexes [J] . Rafal R.Toczylowski, Fred Doloresco, Slawomir M.Cybulski The Journal of Chemical Physics . 2001,第2期

机译：He-HCN，Ne-HCN，Ar-HCN和Kr-HCN配合物的理论研究
3. Theoretical study of the He-HCN,Ne-HCN,Ar-HCN, and Kr-HCN complexes [J] . Rafal R.Toczylowski, Fred Doloresco, Slawomir M.Cybulski The Journal of Chemical Physics . 2001,第2期

机译：He-HCN，Ne-HCN，Ar-HCN和Kr-HCN配合物的理论研究
4. Measurement of the rate constant for H+O_2+M -> HO_2 + M (M=N_2,Ar) using kinetic modeling of the high-pressure H_2/O_2/NO_x reaction [C] . Mark A.Mueller, Richard A.Yetter, Frederick L.Dryer International symposium on combustion . 1998

机译：使用高压H_2 / O_2 / NO_x反应的动力学模型测量H + O_2 + M-> HO_2 + M（M = N_2，Ar）的速率常数
5. Effects of Molecular Orientation on the Rates of Formation of Excited CN Radicals in the Reactions of Ar (3P) with CX3CN (X=H, D) and CF3CN [D] . Che, Dock-Chil 1993

机译：Ar（3P）与CX3CN（X = H，D）和CF3CN反应中分子取向对激发的CN自由基形成速率的影响
6. Rates and equilibrium constants of the ligand-induced conformationaltransition of an HCN ion channel protein domain determined by DEERspectroscopy [O] . Alberto Collauto, Hannah A. DeBerg, Royi Kaufmann, -1

机译：配体诱导的构象的速率和平衡常数DEER确定的HCN离子通道蛋白结构域的过渡光谱学
7. On the Rate Constant for the Association Reaction H + CN + Ar → HCN + Ar [O] . Rodrigues S. P. J., Varandas A. J. C. 1999

机译：缔合反应H + CN + Ar→HCN + Ar的速率常数

On the Rate Constant for the Association Reaction H + CN + Ar ->HCN + Ar

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