کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5384983 1505016 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
High-level ab initio electronic structure calculations of RgBe2O2 and RgBe2O2Rg (Rg = He, Ne, Ar, Kr and Xe) complexes
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
High-level ab initio electronic structure calculations of RgBe2O2 and RgBe2O2Rg (Rg = He, Ne, Ar, Kr and Xe) complexes
چکیده انگلیسی

We investigated the rare gas binding ability of the rhombus Be2O2 molecule by high-level ab initio coupled-cluster CCSD(T) method. It was shown that Be2O2 can have a larger binding energy than a typical van der Waals interaction energy. It was also found that Be2O2 can bind two rare gas atoms where the second rare gas atom attaches with a somewhat smaller binding energy than the first atom. The calculated binding energy increases from He to Xe. This behavior is different from previously studied cases, where Ne binding energy is generally smallest among five rare gas atoms.

High-level ab initio electronic structure calculations were performed for RgBe2O2 and Rg2Be2O2 (Rg = He, Ne, Ar, Kr and Xe) in order to understand the rare gas atom binding ability.42Research highlights► High-level ab initio calculations for rare gas atom complexes, RgBe2O2 and Rg2Be2O2. ► The Be2O2 molecule can bind two rare gas atoms. ► Binding energy increases from He to Xe without an exception. ► HeBe2O2 has several vibrational states below the He + Be2O2 dissociation limit.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics Letters - Volume 498, Issues 4–6, 8 October 2010, Pages 235-239
نویسندگان
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