کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9575277 1504347 2005 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The lowest singlet, triplet, and quintuplet electronic states of SiC
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The lowest singlet, triplet, and quintuplet electronic states of SiC
چکیده انگلیسی
A multireference configuration interaction (MRCI) approach, based on complete-active-space self-consistent-field (CASSCF) wave functions and correlation-consistent polarized-valence quintuple-zeta (cc-pV5Z) basis sets were employed to revise the lowest-lying singlet, triplet, and quintuplet electronic states of SiC, correlating with the two lowest-lying atomic dissociation channels. Besides describing the already known electronic states, excitation energies, equilibrium internuclear distances, dissociation energies, and spectroscopic constants for sixteen new electronic states will be reported.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 312, Issues 1–3, 6 June 2005, Pages 213-222
نویسندگان
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