کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418584 | 1506992 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
CASPT2 studies on the electronic spectra of linear heteroatom-containing carbon chain anions C4Oâ, C4Sâ and C4Seâ
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Structures of linear valence isoelectronic carbon chain anions C4Oâ, C4Sâ and C4Seâ in their ground states have been investigated by density functional theory (DFT-B3LYP) and coupled cluster with single-double substitution (CCSD) approach. Complete-active-space-self-consistent-field (CASSCF) method has been used for geometry optimization of selected low-lying states. The vertical excitation energies from the ground state to selected low-lying excited states have been carried out with complete-active-space-second-order-perturbation-theory (CASPT2). All of them have a similar set of excited states. In comparison with available experimental observations, the predicted excitation energies for the allowed transitions have an accuracy of no more than 0.12 eV. Moreover, the calculations here confirm that the previous assignments of the observed electronic absorption bands of C4Oâ and C4Sâ are reliable. The excitation energies of 22Î âX2Î and 12ΣââX2Î transitions in C4Seâ are predicted to be 2.09 and 3.90 eV, with oscillator strengths 0.1941 and 0.0105, respectively, which may be observed in future experiment. CASPT2 also evaluated the vertical electron detachment energies for C4Oâ, C4Sâ and C4Seâ to be 3.55, 3.40 and 3.40 eV, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 765, Issues 1â3, 15 June 2006, Pages 137-141
Journal: Journal of Molecular Structure: THEOCHEM - Volume 765, Issues 1â3, 15 June 2006, Pages 137-141
نویسندگان
Wenpeng Wu, Jinglai Zhang, Zexing Cao,