کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5374905 1504282 2010 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Full vs. constrain geometry optimization in the open-closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Full vs. constrain geometry optimization in the open-closed method in estimating the energy of intramolecular charge-inverted hydrogen bonds
چکیده انگلیسی
It seems that the most reasonable reference open system, in the closed-open method of estimating the energy of the intramolecular hydrogen bond, should have geometry parameters optimized but with the simultaneous freezing of those geometry parameters whose relaxation may lead to the significant change in the bonding pattern. Thus we propose that the reference system should be obtained after the constrain geometry optimization rather than after the geometry full optimization.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 376, Issues 1–3, 10 November 2010, Pages 76-83
نویسندگان
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