4.5 Article

Gas-phase reactivity of [Ca(formamide)]2+ complex: an example of different dynamical behaviours

出版社

ROYAL SOC
DOI: 10.1098/rsta.2016.0196

关键词

direct dynamics simulations; Rice-Ramsperger-Kassel-Marcus; gas-phase reactivity; formamide; Ca2+; peptides

资金

  1. COST Action [CM1204]
  2. ANR DynBioReact [ANR-14-CE06-0029-01]
  3. [TQ2015-63997-C2]
  4. [CTQ2013-43698-P]
  5. [FOTOCARBON-CM S2013/MIT-2841]

向作者/读者索取更多资源

In the present contribution, we have summarized our recent work on the comprehension of [Ca(formamide)](2+) 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'.

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