کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5377046 | 1504338 | 2006 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical study of HBeO
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Using multi-reference configuration interaction (MRCI) and coupled-cluster RCCSD(T) ab initio methods three-dimensional potential energy surfaces (PES) have been generated for the X 2Î and A 2Σ+ states of HBeO. The two components of the X 2Î electronic ground state form a linear-linear Renner-Teller pair. The HBeO structure is calculated to lie 11,917 cmâ1 above the BeOH isomer. A barrier on the Aâ² PES of 10,920 cmâ1 relative to the HBeO minimum does not permit a spontaneous rearrangement. From variational Renner-Teller calculations the rovibronic levels of the X 2Î state of the HBeO radical have been evaluated for J=12andJ=32. The eigenstates can not be unequivocally assigned by harmonic quantum numbers due to anharmonic resonances involving all three vibrational modes. In contrast with previous studies A 2Σ+ state is calculated above the X 2Î (Te = 9389 cmâ1). For some higher doublet and quartet states of BeOH and HBeO, MRCI vertical electronic transition energies are reported.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 321, Issues 1â2, 25 January 2006, Pages 41-47
Journal: Chemical Physics - Volume 321, Issues 1â2, 25 January 2006, Pages 41-47
نویسندگان
A. Zaidi, S. Lahmar, Z. Ben Lakhdar, P. Rosmus, G. Chambaud,