Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction,The Journal of Chemical Physics

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Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2016-10-03 14:53:26 , DOI: 10.1063/1.4963286
Hongwei Song ₁ , Minghui Yang ₁ , Hua Guo ₂

Affiliation

Vibrational excitations of reactants sometimes promote reactions more effectively than the same amount of translational energy. Such mode specificity provides insights into the transition-state modulation of reactivity and might be used to control chemical reactions. We report here a state-of-the-art full-dimensional quantum dynamical study of the hydrogen abstraction reaction H + NH₃ → H₂ + NH₂ on an accurate ab initio based global potential energy surface. This reaction serves as an ideal candidate to study the relative efficacies of symmetric and degenerate antisymmetric stretching modes. Strong mode specificity, particularly for the NH₃ stretching modes, is demonstrated. It is further shown that nearly identical efficacies of the symmetric and antisymmetric stretching modes of NH₃ in promoting the reaction can be understood in terms of local-mode stretching vibrations of the reactant molecule.

中文翻译：

交流：在促进H + NH3→H2 + NH2反应中，NH3对称和反对称拉伸模式之间的等效性

反应物的振动激发有时比相同量的转化能更有效地促进反应。这种模式特异性提供了对反应性过渡态调节的见识，并可用于控制化学反应。我们在这里报告了基于精确的从头算的全局势能表面上的氢提取反应H + NH ₃ →H ₂ + NH ₂的最新技术全尺寸量子动力学研究。该反应是研究对称和简并反对称拉伸模式的相对功效的理想候选者。强烈的模式特异性，尤其是对于NH ₃演示了拉伸模式。进一步表明，可以根据反应物分子的局部模式拉伸振动来理解NH ₃的对称和反对称拉伸模式在促进反应中几乎相同的功效。

更新日期：2016-10-04

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