کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7672402 | 1495251 | 2014 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Accurate calculations on 9 Î-S and 28 Ω states of NSe radical in the gas phase: Potential energy curves, spectroscopic parameters and spin-orbit couplings
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Accurate calculations on 9 Î-S and 28 Ω states of NSe radical in the gas phase: Potential energy curves, spectroscopic parameters and spin-orbit couplings Accurate calculations on 9 Î-S and 28 Ω states of NSe radical in the gas phase: Potential energy curves, spectroscopic parameters and spin-orbit couplings](/preview/png/7672402.png)
چکیده انگلیسی
The PECs of 28 Ω states generated from 9 Î-S states are studied using the CASSCF method, which is followed by the icMRCI and icMRCI + Q approaches. The 16Σ+, 14Σ+, 16Î , 24Î and 14Î are found to be rather weakly bound states. And the 16Σ+, 14Σ+, 14Î and 16Î are found to be the inverted ones with the SO coupling added. The SO coupling is accounted for by the state interaction approach with the Breit-Pauli Hamiltonian. Core-valence correlation and scalar relativistic corrections are taken into account. All the PECs are extrapolated to the CBS limit. The variation with R of SO coupling constants is briefly discussed. The spectroscopic parameters of 9 Î-S and 28 Ω states are evaluated. The splitting energy in the X2Î Î-S state is determined as about 864.92 cmâ1, which agrees favorably with the measurements of 891.80 cmâ1. Moreover, other spectroscopic parameters of Î-S and Ω states involved are also in excellent agreement with available measurements. It shows that the spectroscopic parameters reported here can be expected to be reliable predicted ones.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 117, 3 January 2014, Pages 109-119
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 117, 3 January 2014, Pages 109-119
نویسندگان
Deheng Shi, Peiling Li, Jinfeng Sun, Zunlue Zhu,