کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575421 | 1504348 | 2005 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio studies on the electronic structure of FeOH
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
The electronic structure of FeOH has been studied by using the all-electron multireference averaged coupled-pair functional (ACPF) method combined with the scalar-relativistic Douglas-Kroll-Heβ (DKH) Hamiltonian. A linear geometry (ground state 6Î, RFe-O = 1.7501 Ã
, RO-HÂ =Â 0.9444 Ã
) is found to be the most stable structure for FeOH. Relativistic effects must be taken into account in order to predict the correct ground state. Furthermore, inner-shell correlation effects are also important for the Fe-O bond of FeOH, i.e., the Fe-O distance is lengthened by at least 0.02 Ã
when the iron 3s and 3p orbitals are frozen at the ACPF level. The calculated ionization energy IE (7.43 eV) and standard gas phase enthalpies of formation ÎHf0 (21.03 kcal/mol) are in good agreement with Gorokhov's measurement (IE: 7.6 ± 0.3 eV, ÎHf0 : 25.4 ± 4.1 kcal/mol). The obtained Fe-OH dissociation energy D0 (3.61 eV) agrees well with the recent experimental value 3.50 ± 0.12 eV obtained by Schröder and Schwarz but exceeds the error bar of Murad's older measurement (3.33 ± 0.17 eV ) by 0.13 eV.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 203-208
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 203-208
نویسندگان
Xiaoyan Cao,