کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5394679 1505641 2012 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Use of polarizability and chemical hardness to locate the transition state and the potential energy curve for double proton transfer reaction: A DFT based study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Use of polarizability and chemical hardness to locate the transition state and the potential energy curve for double proton transfer reaction: A DFT based study
چکیده انگلیسی
► Polarizability and chemical hardness are being used to locate transition state (TS). ► Polarizability increases to its maximum value at the TS and then decreases. ► Chemical hardness decreases to its minimum value at the TS and then increases. ► This is computationally less expensive approach to locate TS.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 984, 15 March 2012, Pages 13-18
نویسندگان
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