کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
9590791 1507011 2005 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
SiCCO and CCCO: accurate equilibrium structures and spectroscopic constants
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
SiCCO and CCCO: accurate equilibrium structures and spectroscopic constants
چکیده انگلیسی
Cubic force fields have been calculated for SiCCO and CCCO by means of the coupled cluster variant CCSD(T) and Dunning's cc-pVQZ basis set. There from, a variety of spectroscopic constants (harmonic vibrational wavenumbers, vibration-rotation coupling constants, l-type doubling constants and equilibrium quartic centrifugal distortion constants) has been computed. Accurate equilibrium structures are established for both molecules and precise predictions are made for the ground-state rotational constants of less abundant isotopomers of SiCCO.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 724, Issues 1–3, 10 June 2005, Pages 95-98
نویسندگان
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