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Title: Density Functional Calculation of Core-electron Binding Energies of Transition Metal Carbonyl and Nitrosyl Complexes
Authors: Hu, Ching-Han;Chong, D. P.
Contributors: 化學系
Date: 1996-11
Issue Date: 2012-05-03T06:16:21Z
Publisher: Elsevier
Abstract: 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.
Relation: Chemical Physics Letters, 262(6): 733-736
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