کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376045 | 1504312 | 2008 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio molecular orbital study of ground and low-lying electronic states of NiCN
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The electronic ground state and some low-lying excited states of NiCN have been studied by ab initio multi-reference single and double excitation configuration interaction calculations (MR-SDCI) with Davidson's correction Q and Cowan-Griffin's relativistic corrections Erel. The electronic ground state of NiCN is 2Îi and the equilibrium geometry is linear with bond lengths of re(Ni-C)Â =Â 1.8141Â Ã
and re(C-N)Â =Â 1.1665Â Ã
. According to multi-reference averaged quadratic coupled-cluster theory (MR-AQCC) with Erel, the first excited state is 2Σ+, separated from the ground state by 446 cmâ1, the second and third excited states are 2Î i (at 1594 cmâ1) and 4Îi (at 8930 cmâ1), respectively, and other quartet states follow. The relative stabilities and the molecular properties of the low- and high-spin states having the same electronic total angular momentum are shown to be determined by dynamical electron correlation effects. A spin-orbit interaction scheme for the lowest doublet manifold is proposed. The predicted term values (in cmâ1) are 0 (Xâ¼2Î5/2), 793 (2Σ1/2+), 891 (2Î3/2), 2321 (2Î 3/2), and 2773 (2Î 1/2). Thus, an unassigned state reported by Kingston et al. [C.T. Kingston, A.J. Merer, T.D. Varberg, J. Mol. Spectrosc. 215 (2002) 106] at 755 cmâ1 could be the 1 2Σ1/2+ state.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 346, Issues 1â3, 4 May 2008, Pages 13-22
Journal: Chemical Physics - Volume 346, Issues 1â3, 4 May 2008, Pages 13-22
نویسندگان
Tsuneo Hirano, Rei Okuda, Umpei Nagashima, Kiyoshi Tanaka, Per Jensen,