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| Molecular structure of diatomic lanthanide compounds | |
| 作者姓名： | 曹晓燕 刘文剑 Michael Dolg |
| 作者单位： | CAO Xiaoyan LIU Wenjian & Michael DolgInstitut fur Physikalische & Theoretische Chemie，Bonn 53115，Germany;Lehrstuhl fur Theoretische Chemie，Ruhr-Universitat，Bochum 44780，Germany;Biochemistry Department，Zhongshan University，Guangzhou |
| 摘 要： | The molecular constants of selected diatomic lanthanide compounds (LaH, LaO, LaF, EuH, EuO, EuF, EuS, GdO, GdF, GdH, YbH, YbO, YbF, YbS, LuH, LuO and LuF) have been calculated by using relativistic small-core pseudopotentials and optimized (14s13p10d8f6g)/ 6s6p5d4f3g] valence basis sets. The results are in good agreement with available experimental data, with exception of YbO and LuF. The reasons for the discrepancies in case of YbO are due to a complicated mixing of configurations in the ground state, whereas in case of LuF the binding energy estimated by experimentalists appears to be too low. |
Molecular structure of diatomic lanthanide compounds |
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| Cao Xiaoyan, Liu Wenjian and Michael Dolg.Molecular structure of diatomic lanthanide compounds[J].Science in China(Chemistry),2002,45(1):91-96. | |
| Authors: | Cao Xiaoyan Liu Wenjian and Michael Dolg |
| Institution: | 1. Institut für Physikalische & Theoretische Chemie, Bonn 53115, Germany;Biochemistry Department, Zhongshan University, Guangzhou 510275, China 2. Lehrstuhl für Theoretische Chemie, Ruhr-Universit?t, Bochum 44780, Germany; 3. Institut für Physikalische & Theoretische Chemie, Bonn 53115, Germany; |
| Abstract: | The molecular constants of selected diatomic lanthanide compounds (LaH, LaO, LaF, EuH, EuO, EuF, EuS, GdO, GdF, GdH, YbH, YbO, YbF, YbS, LuH, LuO and LuF) have been calculated by using relativistic small-core pseudopotentials and optimized (14s13p10d8f6g)/ 6s6p5d4f3g] valence basis sets. The results are in good agreement with available experimental data, with exception of YbO and LuF. The reasons for the discrepancies in case of YbO are due to a complicated mixing of configurations in the ground state, whereas in case of LuF the binding energy estimated by experimentalists appears to be too low. |
| Keywords: | molecular structure lanthanide element pseudopotential valence basis set |
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