کد مقاله کد نشریه سال انتشار مقاله انگلیسی ترجمه فارسی نسخه تمام متن
5426930 1397239 2018 9 صفحه PDF ندارد دانلود رایگان
عنوان انگلیسی مقاله
Electronic structures and spectroscopic properties of CdI: MRCI+Q study including spin-orbit coupling
موضوعات مرتبط
مهندسی و علوم پایه شیمی طیف سنجی
پیش نمایش صفحه اول مقاله
Electronic structures and spectroscopic properties of CdI: MRCI+Q study including spin-orbit coupling
چکیده انگلیسی

•The excited states of CdI were computed with MRCI+Q method.•Spin-orbit coupling was taken into account in the calculations.•Spectroscopic constants of bound states of CdI were evaluated.•Predissociation mechanisms of C2Π1/2 state were analyzed.•Radiative lifetimes of 22Π and B2Σ+states of CdI were determined.

Cadmium iodide (CdI), which is a candidate for laser material in chemical lasing, has attracted considerable scientific interest. While the complete picture for electronic structure of CdI is still unclear, particularly for the interactions of excited states. In this paper, high-level configuration interaction method is applied to compute the low-lying electronic states of the lowest two dissociation limits (Cd(1S) + I(2P) and Cd(3P) + I(2P)). To ensure the accuracy, the Davidson correction, core-valence electronic correlations and spin-orbit coupling effects are also taken into account. The potential energy curves of the 14 Λ-S states and 30 Ω states obtained from those Λ-S states are calculated. On the basis of the computed potential energy curves, the spectroscopic constants of bound and quasibound states are determined, most of which have not been reported in existing studies. The calculated values of spin-orbit coupling matrix elements demonstrate that the B2Σ+1/2 state imposes a strong perturbation on ν′> 0 vibrational level of C2Π1/2, which can explain the weak spectral intensity of C2Π1/2-X2Σ+1/2 observed in previous experiment. The transition dipole moments as well as the lifetimes are evaluated to predict the transition properties of B2Σ+1/2, C2Π1/2 and 22Π3/2 states.

Graphical abstractDownload high-res image (120KB)Download full-size image

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 205, January 2018, Pages 71-79
نویسندگان
, , , , , ,