کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575423 | 1504348 | 2005 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac-Hartree-Fock data](/preview/png/9575423.png)
چکیده انگلیسی
Two-component relativistic pseudopotentials (i.e., scalar-relativistic and spin-orbit (SO) potentials) of the energy-consistent variety have been adjusted for the group 11 and 12 atoms Cu, Zn; Ag, Cd; Au, Hg, replacing the 1s-2p; 1s-3d; and 1s-4f cores, respectively. The adjustment has been done for the valence-energy spectrum of (near-)neutral atoms, to reference data from numerical all-electron four-component multi-configuration Dirac-Hartree-Fock (MCDHF) calculations, including the two-electron Breit interaction. For use in molecular calculations, the potentials have been supplemented by energy-optimized (12s12p9d3f2g)/[6s6p4d3f2g] valence basis sets. First benchmark applications of the potentials and basis sets are presented for atomic excitation energies and SO splittings at a correlated level, and for ground and excited state spectroscopic properties of group 11 monohalides and group 12 dimers.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 227-244
Journal: Chemical Physics - Volume 311, Issues 1â2, 25 April 2005, Pages 227-244
نویسندگان
Detlev Figgen, Guntram Rauhut, Michael Dolg, Hermann Stoll,