کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376973 | 1504334 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The nature of the S1/S0 conical intersection of fulvene
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
An S1/S0 conical intersection of fulvene is located with the help of the Longuet-Higgins sign change theorem. Its nature is related to the fact that this conical intersection is surrounded by two minima and two transition states between them. There are two distinct isomerization reactions around the exocyclic double bond, each characterized by a different transition state. The coordinates leading to the conical intersection are constructed by combinations of these two reaction coordinates. The possible existence of two separate conical intersections, the second occurring upon scission of the exocyclic CC double bond, is discussed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 325, Issues 2â3, 20 June 2006, Pages 251-256
Journal: Chemical Physics - Volume 325, Issues 2â3, 20 June 2006, Pages 251-256
نویسندگان
Omar Deeb, Semyon Cogan, Shmuel Zilberg,