کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5415086 1393738 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Effects on spectroscopic parameters of several low-lying electronic states of GeS by core-valence correlation and relativistic corrections
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Effects on spectroscopic parameters of several low-lying electronic states of GeS by core-valence correlation and relativistic corrections
چکیده انگلیسی
► Effect on the PECs by the core-valence correlation and relativistic corrections is considered. ► The PECs obtained by the MRCI and MRCI+Q are extrapolated to the CBS limit. ► The extrapolation obviously improves the spectroscopic parameter quality. ► The spectroscopic parameters extrapolated to the CBS limit achieve much high accuracy. ► The effect on the spectroscopic parameters by the nonadiabatic correction is very small.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Spectroscopy - Volume 269, Issue 2, October 2011, Pages 143-150
نویسندگان
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