کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5387485 1505092 2008 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic properties of liquid water by sequential molecular dynamics/density functional theory
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Electronic properties of liquid water by sequential molecular dynamics/density functional theory
چکیده انگلیسی
Electronic properties of liquid water were analysed by sequential molecular dynamics(MD)/density functional theory. MD simulations are based on a polarisable model for water. The average water dipole moment of the water molecule in liquid water is not dependent on the number of molecules included in the quantum mechanical calculations, whereas the ionisation potential and vertical electron affinity depend on the dimension of the quantum system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 460, Issues 4–6, 30 July 2008, Pages 466-469
نویسندگان
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