کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1230034 | 1495198 | 2017 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Accurate spectroscopic calculations of the 14 Î-S and 30 Ω states of BF+ cation including the spin-orbit coupling effect
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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 spectroscopic calculations of the 14 Î-S and 30 Ω states of BF+ cation including the spin-orbit coupling effect Accurate spectroscopic calculations of the 14 Î-S and 30 Ω states of BF+ cation including the spin-orbit coupling effect](/preview/png/1230034.png)
چکیده انگلیسی
This paper studied the PECs of 14 Î-S states and 30 Ω states of the BF+ cation for internuclear separations from 0.08 to 1.10 nm. The calculations were done using the CASSCF method followed by the icMRCI approach with the aug-cc-pV6Z basis set. Of these 14 Î-S states, the 24Σ+ and 24Î states were repulsive. The 22Î and 32Î states had double well. The avoided crossings were found between the 12Î and 22Î states, and between the 32Î and 42Î states. The 12Î , 22Î , 32Î , and 14Î states were inverted with the SOC effect taken into account. The 14Î state and the second wells of 22Î and 32Î states were weakly bound. Each of the 12Î , 22Î and 32Î states had one barrier. All the PECs were extrapolated to the CBS limit. Core-valence correlation and scalar relativistic corrections were included. The SOC effect was included. The spectroscopic parameters were determined. Comparison with available experimental data show that the methodology used is highly accurate for this system.117
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 171, 15 January 2017, Pages 478-486
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 171, 15 January 2017, Pages 478-486
نویسندگان
Wenjie Zhu, Deheng Shi, Jinfeng Sun, Zunlue Zhu,