کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7838657 1504816 2017 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computational investigations of S3 structures related to a recent X-ray free electron laser study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Computational investigations of S3 structures related to a recent X-ray free electron laser study
چکیده انگلیسی
Recent free-electron laser (X-FEL) studies have suggested S3 states with many features as expected based on previous model calculations and spectroscopy. However, in one of them there is one dramatic surprise. An hydroxide (at the O6 position) on Mn1 was expected, but this group is missing in that X-FEL structure. It has previously been concluded that the hydroxide, which fills the sixth position of the octahedral coordination of Mn1, is necessary to oxidize this manganese to form the S3 state. In the present study, S3 structures without the O6 hydroxide have been investigated. Finally, also some S2 structures were studied.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 690, 16 December 2017, Pages 172-176
نویسندگان
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