Martin-Somer Ana, Spezia Riccardo, Yáñez Manuel
Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, CEA CNRS Université Paris Saclay, 91025 Evry, France
LAMBE, Université d'Evry, 91025 Evry, France.
Philos Trans A Math Phys Eng Sci. 2017 Apr 28;375(2092). doi: 10.1098/rsta.2016.0196.
In the present contribution, we have summarized our recent work on the comprehension of [Ca(formamide)] complex gas-phase unimolecular dissociation. By using different theoretical approaches, we were able to revise the original (and typical for such kind of problems) understanding given in terms of stationary points on the potential energy surface, which did not provide a satisfactory explanation of the experimentally observed reactivity. In particular, we point out how non-statistical and non-intrinsic reaction coordinate mechanisms are of fundamental importance.This article is part of the themed issue 'Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces'.
在本论文中，我们总结了近期关于理解[Ca(甲酰胺)]配合物气相单分子解离的工作。通过使用不同的理论方法，我们得以修正最初（也是此类问题的典型方法）基于势能面上驻点给出的理解，这种理解并不能令人满意地解释实验观察到的反应活性。特别是，我们指出了非统计和非本征反应坐标机制为何至关重要。本文是主题为“气相、凝聚相及界面处非平衡和非统计动力学的理论与计算研究”这一特刊的一部分。
