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题名: Density Functional Computations for Inner-Shell Excitation Spectroscopy
作者: Hu, Ching-Han;Chong, D. P.
贡献者: 化學系
日期: 1996-11
上传时间: 2012-05-03T06:16:22Z
出版者: Elsevier
摘要: The 1s → π* inner-shell excitation spectra of seven molecules have been studied using density functional theory along with the unrestricted generalized transition state (uGTS) approach. The exchange-correlation potential is based on a combined functional of Becke's exchange (B88) and Perdew's correlation (P86). A scaling procedure based on Clementi and Raimondi's rules for atomic screening is applied to the cc-pVTZ basis set of atoms where a partial core-hole is created in the uGTS calculations. The average absolute deviation between our predicted 1s → π* excitations eneergies and experimental values is only 0.16 eV. Singlet-triplet splittings of C 1s → π* transitions of CO, C2H2, C2H4, and C6H6 also agree with experimental observations. The average absolute deviation of our predicted core-electron binding energies and term values is 0.23 and 0.29 eV, respectively.
關聯: Chemical Physics Letters, 262(6): 729-732
显示于类别:[化學系] 期刊論文


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