کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5139697 | 1495184 | 2017 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
MRCI study of the spectroscopic parameters and transition properties of the 36 low-lying electronic states of the B2 molecule
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The PECs of 36 states of B2 molecule were calculated using the CASSCF method followed by the icMRCI + Q approach. The spectroscopic and transition properties were evaluated. The 25Σuâ, 15Σu+, 25Î u, and 15Îu states were repulsive. The B3Îu, E3Σu+, f1Σuâ, g1Î g, 23Î u, 33Σgâ, 33Î u, 15Î g, and 33Σu+ states had double wells. The avoided crossings existed between the B3Îu and 23Îu states, the E3Σu+ and G3Σu+ states, the G3Σu+ and 33Σu+ states, the 33Σu+ and 43Σu+ states, the 23Î u and 33Î u states, the g1Î g and 21Î g states, the 15Î g and 25Î g states, the 23Σgâ and 33Σgâ states, the 25Î g and 35Î g states, the 25Σgâ and 35Σgâ states, and the F3Î g and 33Î g states. The second wells of B3Îu, E3Σu+, 15Î g, f1Σuâ, g1Î g, and 23Î u states were very weakly bound and very difficult to observe. The 25Σgâ state was very weakly bound and had no vibrational levels. All the bound states except for the second wells noted above can be detected by observing the transitions proposed here. On the whole, the SOC effect on the spectroscopic and transition properties is very tiny. These spectroscopic and transition properties can provide some powerful guidelines to detect these states, in particular for the states which have not been observed in the experiment.146
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 185, 5 October 2017, Pages 349-364
Journal: Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy - Volume 185, 5 October 2017, Pages 349-364
نویسندگان
Wei Xing, Deheng Shi, Jinfeng Sun, Zunlue Zhu,