@article {3697,
	title = {Density functional computations for inner-shell excitation spectroscopy},
	journal = {Chemical Physics Letters},
	volume = {262},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VV284Times Cited: 28Cited Reference Count: 29},
	month = {Nov},
	pages = {729-732},
	type = {Article},
	abstract = {The 1s {\textendash}> pi* 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{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). A scaling procedure based on Clementi and Raimondi{\textquoteright}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 {\textendash}> pi* excitation energies and experimental values is only 0.16 eV. Singlet-tripler splittings of C 1s {\textendash}> pi* 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.},
	keywords = {APPROXIMATION, ATOMS, CORE, ELECTRON BINDING-ENERGIES, GAS, MODEL, MOLECULES, SPECTRA, VALENCE-SHELL},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996VV28400009},
	author = {Hu, C. H. and Chong, D. P.}
}
