@article {4501,
	title = {Accurate density-functional calculation of core-electron binding energies by a total-energy difference approach},
	journal = {Journal of Chemical Physics},
	volume = {111},
	number = {21},
	year = {1999},
	note = {ISI Document Delivery No.: 255TCTimes Cited: 34Cited Reference Count: 52},
	month = {Dec},
	pages = {9485-9492},
	type = {Article},
	abstract = {A procedure for calculating core-electron binding energies (CEBEs), based on a total-energy difference approach within Kohn-Sham density functional theory, was investigated. Ten functional combinations and several basis sets (including unscaled, scaled, and core-valence correlated functions) were studied using a database of reliable observed CEBEs. The functionals designed by Perdew and Wang (1986 exchange and 1991 correlation) were found to give the best performance with an average absolute deviation from experiment of 0.15 eV. The scaled basis sets did not perform satisfactorily, but it was found that the core-valence correlated cc-pCVTZ basis functions were an excellent alternative to the cc-pV5Z set as they provided equally accurate results and could be applied to larger molecules. (C) 1999 American Institute of Physics. [S0021-9606(99)30742-X].},
	keywords = {APPROXIMATION, CALCULATIONS, CORRELATED MOLECULAR, EXCHANGE-ENERGY, GAS, GAUSSIAN-BASIS SETS, METHANE, MODEL MOLECULES, POLYACRYLONITRILE, RAY PHOTOELECTRON-SPECTRA, ZETA BASIS-SET},
	isbn = {0021-9606},
	url = {<Go to ISI>://000083685400006},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4391,
	title = {Valence orbital electron momentum distributions for oxygen: comparison of EMS measurements with theory},
	journal = {Chem. Phys.},
	volume = {230},
	number = {2-3},
	year = {1998},
	note = {ISI Document Delivery No.: ZR243Times Cited: 19Cited Reference Count: 72},
	month = {May},
	pages = {153-186},
	type = {Article},
	abstract = {<p>The valence shell binding energy spectra and orbital electron momentum profiles of O-2 have been measured by energy dispersive multichannel electron momentum spectroscopy at an impact energy of 1200 eV + binding energy. The effects of electron correlation on the valence binding energy spectrum are investigated using multi-reference singles and doubles configuration interaction calculations. The presently reported experimental momentum profiles of O-2 display considerably improved statistics compared with previously published EMS results. The measured momentum profiles are compared with cross sections calculated using both unrestricted and restricted open shell Hartree-Fock methods with basis sets ranging from minimal to near Hartree-Fock limit in quality. In addition, the effects of correlation and relaxation on the calculated momentum profiles are investigated using multi-reference singles and doubles configuration interaction calculations of the full ion-neutral overlap distributions. Electron correlation effects in the ground state are further examined using several density functional approaches for the momentum profiles. The present EMS measurements and MRSD-CI calculations clearly show that the binding energy peak at similar to 27.3 eV has significant contributions from both (4) Sigma(u)(-) and (2) Sigma(u)(-) processes in contrast to earlier assignments which have attributed this peak to the C-2 Sigma(u)(-) State alone. Similarly, the binding energy peak at 33 eV is shown to be due to (2) Sigma(u)(-) rather than earlier assignments of (2) Pi(u) character. (C) 1998 Elsevier Science B.V. All rights reserved.</p>},
	keywords = {CALCULATIONS, CONFIGURATION-INTERACTION CALCULATIONS, CORRELATED MOLECULAR, CORRELATION ENERGIES, DENSITY-FUNCTIONAL THEORY, DFT calculations, GAUSSIAN-BASIS SETS, HARTREE-FOCK LIMIT, OPEN-SHELL MOLECULES, PHOTOELECTRON-SPECTROSCOPY, PHOTOIONIZATION CROSS-SECTIONS},
	isbn = {0301-0104},
	url = {<Go to ISI>://000073954600002},
	author = {Rolke, J. and Zheng, Y. and C. E. Brion* and Wang, Y. A. and Davidson, E. R.}
}
