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Comment on “Density functional theory study of 1,2‐dioxetanone decomposition in condensed phase”
Author(s) -
RocaSanjuán Daniel,
Lundberg Marcus,
Mazziotti David A.,
Lindh Roland
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23040
Subject(s) - decomposition , density functional theory , ab initio , phase (matter) , computational chemistry , phosphorescence , state (computer science) , theoretical physics , computer science , statistical physics , chemistry , materials science , quantum mechanics , physics , algorithm , organic chemistry , fluorescence
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. © 2012 Wiley Periodicals, Inc.