کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376240 | 1504315 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study of the binding and electronic spectrum of the Mo2 molecule
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: A theoretical study of the binding and electronic spectrum of the Mo2 molecule A theoretical study of the binding and electronic spectrum of the Mo2 molecule](/preview/png/5376240.png)
چکیده انگلیسی
Multiconfigurational SCF and second-order perturbation theory have been employed to study seven low-lying singlet and triplet electronic states of the Mo2 molecule. The bond order of the ground state has been analyzed based on the effective bond order (EBO), indicating that a fully developed sextuple bond is formed between the two Mo atoms. The experimentally observed excited states a3Σu+ and A1Σu+ have been determined and the so-called 3Πexcited state identified as the b3Σu+ state, in agreement with experimental expectations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 343, Issues 2â3, 29 January 2008, Pages 210-216
Journal: Chemical Physics - Volume 343, Issues 2â3, 29 January 2008, Pages 210-216
نویسندگان
Antonio Carlos Borin, João Paulo Gobbo, Björn O. Roos,