کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376655 | 1389368 | 2007 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT and CCSD(T) study of the A2H3â (A = Al, Ga) isomerization, [Ga2(μ-H)(μ-H2)]â and [Ga2(μ-H3)]â unprecedented hydrido-bimetallic structures
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT and CCSD(T) study of the A2H3â (A = Al, Ga) isomerization, [Ga2(μ-H)(μ-H2)]â and [Ga2(μ-H3)]â unprecedented hydrido-bimetallic structures DFT and CCSD(T) study of the A2H3â (A = Al, Ga) isomerization, [Ga2(μ-H)(μ-H2)]â and [Ga2(μ-H3)]â unprecedented hydrido-bimetallic structures](/preview/png/5376655.png)
چکیده انگلیسی
Total potential energy surfaces (PES) are scanned in order to study the isomerization of the A2H3â (A = Al, Ga) anions. Al2H3â PES is characterized by six minima and seven transition structures which are connectable with themselves. Indeed of these 12 same extrema, the Ga2H3â PES has three other minima and four TSs. These structures exhibit an activated H2 molecule in one or both Ga atoms coordination sphere where the Ga atom seems imply its metallic character via its occupied d-orbital. We have also localized two unusual structures: a minimum having M2(μ-H)(μ-H2)-like structure and a transition with M2(μ-H3)-like arrangement where the H3 entity is coordinated to both Ga atoms. The connectivity of all these extrema brings to the fore an eventual fluxional behaviour of these compounds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 333, Issue 1, 6 March 2007, Pages 1-9
Journal: Chemical Physics - Volume 333, Issue 1, 6 March 2007, Pages 1-9
نویسندگان
Abdeladim Guermoune, Abdellah Jarid,