کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5376690 | 1389369 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The employment of relativistic adapted Gaussian basis sets in Douglas-Kroll-Hess scalar calculations with diatomic molecules
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The prolapse-free relativistic adapted Gaussian basis sets (RAGBSs), developed by our research group on the basis of the four-component approach, are used for the first time in Douglas-Kroll-Hess 2nd order scalar relativistic calculations (DKH2) of simple diatomic molecules containing Hydrogen and the halogens from Fluorine up to Iodine: HX and X2, where XÂ =Â F, Cl, Br, and I. To this end, the RAGBSs were contracted with the general contraction scheme to triple-, quadruple-, and quintuple-zeta sets. Polarization functions were also added to the basis sets by optimization with the configuration interaction method including single and double excitations into the DKH2 environment, DKH2-CISD. The molecular properties were then calculated with the coupled cluster electronic correlation treatment and the DKH2 scalar relativistic method, DKH2-CCSD(T), and indicated that our RAGBSs should be contracted as quadruple-zeta basis sets. The results achieved with the DKH2-CCSD(T) calculations and the selected quadruple-zeta RAGBSs are able to reproduce the experimental data of equilibrium distances, dissociation energies, and harmonic vibrational frequencies with root-mean-square (rms) errors of 0.015Â Ã
, 3.6 kcal molâ1, and 21.7 cmâ1, respectively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 331, Issue 1, 11 December 2006, Pages 173-177
Journal: Chemical Physics - Volume 331, Issue 1, 11 December 2006, Pages 173-177
نویسندگان
Roberto L.A. Haiduke, Moacyr Jr., Albérico B.F. da Silva,