کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5427851 1508648 2015 15 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of the electronic structure with dipole moment calculations of barium monofluoride
ترجمه فارسی عنوان
بررسی نظری ساختار الکترونیکی با محاسبات لحظه دو قطبی مونوفلوئورید باریم
کلمات کلیدی
محاسبه اولیه ابتدائی ساختار الکترونیکی، ثابت های اسپکتروسکوپی، لحظه دائمی و گذار دوقطبی، قطبش پذیری دو قطبی، محاسبه لرزش لرزش،
موضوعات مرتبط
مهندسی و علوم پایه شیمی طیف سنجی
چکیده انگلیسی


- We report 41 molecular states for the BaF molecule.
- The spectroscopic constants have been calculated for the 41 low-lying states.
- A ro-vibrational study have been performed up to the vibrational level v=98.
- The permanent dipole moments have been investigated for 39 electronic states.
- We present 25 new low-lying doublet and quartet excited states.

The potential energy curves have been investigated for the 41 lowest doublet and quartet electronic states in the 2s+1Λ± representation below 55,000 cm-1 of the molecule BaF via CASSCF and MRCI (single and double excitations with Davidson correction) calculations. Twenty-five electronic states have been studied here theoretically for the first time. The crossing and avoided crossing of 20 doublet electronic states have been studied in the region 30,000-50,000 cm−1. The harmonic frequency ωe, the internuclear distance Re, the rotational constant Be, the electronic energy with respect to the ground state Te, and the permanent and transition dipole moments have been calculated in addition to static dipole polarizability of the ground state. By using the canonical functions approach, the eigenvalue Ev, the rotational constant Bv, and the abscissas of the turning points Rmin and Rmax have been calculated for the electronic states up to the vibrational level v=98. The comparison of these values with the theoretical results available in the literature shows a very good agreement.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 167, December 2015, Pages 82-96
نویسندگان
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