Density functional computations for inner-shell excitation spectroscopy

Ching Han Hu, Delano P. Chong

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Abstract

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* excitation energies 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.

Original languageEnglish
Pages (from-to)729-732
Number of pages4
JournalChemical Physics Letters
Volume262
Issue number6
DOIs
Publication statusPublished - 1996 Nov 29

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All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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