کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5375930 | 1504309 | 2008 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
On the electronic structure of small cyclic carbon clusters
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We present the results of correlated calculations on a variety of small carbon rings. Equilibrium structures and vibrational frequencies are calculated and transition states connecting symmetry-equivalent minima are considered in detail. We show that neither single-reference coupled-cluster nor multiconfigurational self-consistent field methods (even after perturbational inclusion of dynamical correlation effects) give qualitatively correct potential surfaces in the vicinity of the minima, suggesting that there is little recourse for these systems other than a multireference coupled-cluster treatment. Density-functional theory using the B3LYP functional produces results broadly in agreement with single-reference coupled-cluster methods and is thus no more reliable, but considerably more economical.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 58-68
Journal: Chemical Physics - Volume 349, Issues 1â3, 16 June 2008, Pages 58-68
نویسندگان
Kazim E. Yousaf, Peter R. Taylor,