Density functional computations for inner-shell excitation spectroscopy

Ching Han Hu, Delano P. Chong

Research output: Contribution to journalArticle

34 Citations (Scopus)

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

Fingerprint

Excitation energy
Carbon Monoxide
Binding energy
Density functional theory
Screening
Spectroscopy
Atoms
Molecules
Electrons
spectroscopy
excitation
deviation
screening
binding energy
density functional theory
scaling
atoms
molecules
electrons
energy

All Science Journal Classification (ASJC) codes

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

Cite this

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Density functional computations for inner-shell excitation spectroscopy. / Hu, Ching Han; Chong, Delano P.

In: Chemical Physics Letters, Vol. 262, No. 6, 29.11.1996, p. 729-732.

Research output: Contribution to journalArticle

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