کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5376127 1504316 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Modeling of HeN+ clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He3+
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Modeling of HeN+ clusters I. Ab initio and analytical potential energy surfaces for the ground state and two lowest excited states of He3+
چکیده انگلیسی
Accurate energy ab initio calculations have been performed for three lowest electronic states of He3+ using the internally contracted multireference configuration interaction (icMRCI) method and an augmented correlation-consistent basis set of atomic orbitals. A broad range of He3+ geometries has been considered and the calculated energies have been represented analytically. The present results are thoroughly checked in comparison with data available in the literature.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 342, Issues 1–3, 6 December 2007, Pages 64-70
نویسندگان
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