کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575413 | 1504348 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Spin-orbit effects for the diatomic molecules containing halogen elements studied with relativistic effective core potentials: HX, X2 (XÂ =Â Cl, Br and I) and IZ (ZÂ =Â F, Cl and Br) molecules
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Spin-orbit effects on the spectroscopic constants (bond lengths, dissociation energies and harmonic vibrational frequencies) for HX, X2 (X = Cl, Br and I) and IZ (Z = F, Cl and Br) molecules have been studied using shape-consistent relativistic effective core potentials (RECPs) with effective one-electron spin-orbit operator at HF, MP2, CCSD and CCSD(T) levels. Basis sets of pVTZ quality have been derived for Cl, Br and I for the present work. The spectroscopic constants calculated by the two-component RECP method are in good agreement with those from all-electron Dirac-Coulomb calculations with the basis sets of the similar quality at all levels of theory considered, suggesting that RECP methods mimic all-electron Dirac-Coulomb methods calculations rather well for molecules. Spin-orbit effects elongate the bond lengths, while reduce the dissociation energies and harmonic vibrational frequencies. From the spin-orbit effects on the spectroscopic constants, especially on dissociation energies of IF, ICl, IBr and I2, it is confirmed that the magnitude of spin-orbit effects increases in the F < Cl < Br < I order. Spin-orbit effects constitute a significant portion of relativistic effects for the studied molecules. For the dissociation energies of the studied molecules, the spin-orbit effects and electron correlation effects are slightly non-additive, implying the need of spin-orbit calculations at the correlated level for the high accuracy.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 121-127
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 121-127
نویسندگان
Hyo Sug Lee, Woo Kyung Cho, Yoon Jeong Choi, Yoon Sup Lee,