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http://ir.ncue.edu.tw/ir/handle/987654321/10044
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| 題名: | Density Functional Calculation of Core-electron Binding Energies of Transition Metal Carbonyl and Nitrosyl Complexes |
| 作者: | Hu, Ching-Han;Chong, D. P. |
| 貢獻者: | 化學系 |
| 日期: | 1996-11
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| 上傳時間: | 2012-05-03T06:16:21Z
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| 出版者: | Elsevier |
| 摘要: | Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO)5, Ni(CO)4, Mn(CO)4NO, Co(CO)3NO, Fe(CO)2(NO)2, Mn(NO)3CO and Cr(NO)4. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi's rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV. |
| 關聯: | Chemical Physics Letters, 262(6): 733-736 |
| 顯示於類別: | [化學系] 期刊論文
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