کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5427874 1508654 2015 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Electronic structure with dipole moment calculation of the low-lying electronic states of the molecule ZnI
موضوعات مرتبط
مهندسی و علوم پایه شیمی طیف سنجی
پیش نمایش صفحه اول مقاله
Electronic structure with dipole moment calculation of the low-lying electronic states of the molecule ZnI
چکیده انگلیسی


- We investigated the 26 low lying doublet and quartet states of the ZnI molecule.
- The potential energy curves and dipole moment curves of those states are plotted.
- The spectroscopic constants of 20 excited states of ZnI are given for the first time.

The potential energy curves of the low-lying 26 doublet and quartet electronic states in the representation 2s+1Λ(+/−) of the ZnI molecule have been investigated using the Complete Active Space Self Consistent Field (CASSCF) with Multi-Reference Configuration Interaction (single and double excitation with Davidson correction) MRCI+Q method and the second order multi-reference Rayleigh Schrödinger perturbation theory RSPT2-RS2 method. The harmonic frequency ωe, the internuclear distance Re, the static dipole moment, and the electronic energy with respect to the ground state Te have been calculated for the considered bound electronic states. The comparison between the values of the present work and those available in the literature shows a good agreement. Twenty-three electronic states are studied here for the first time.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 161, August 2015, Pages 131-135
نویسندگان
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