Comment on "Density functional theory study of 1, 2-dioxetanone decomposition in condensed phase"

نویسندگان

  • Daniel Roca-Sanjuán
  • Marcus Lundberg
  • David A. Mazziotti
  • Roland Lindh
چکیده

In the preceding paper results are presented, which are in serious conflict with state-of-the-art ab initio method. Based on these new results the authors propose a new explanation of the reason for the preferential production of a phosphorescent state. Here we show that these controversial results are flawed, since the model use exclude biradical electron structures.

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عنوان ژورنال:
  • Journal of computational chemistry

دوره 33 26  شماره 

صفحات  -

تاریخ انتشار 2012