@article {3698,
	title = {Density functional calculation of core-electron binding energies of transition metal carbonyl and nitrosyl complexes},
	journal = {Chemical Physics Letters},
	volume = {262},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VV284Times Cited: 15Cited Reference Count: 20},
	month = {Nov},
	pages = {733-736},
	type = {Article},
	abstract = {Our recent procedure of the unrestricted generalized transition state (uGTS) model for density functional calculations of core-electron binding energies has been applied to seven carbonyl and nitrosyl inorganic complexes: Fe(CO)(5), Ni(CO)(4), Mn(CO)(4)NO, Co(CO)(3)NO, Fe(CO)(2)(NO)(2), Mn(NO)(3)CO and Cr(NO)(4). The exchange-correlation potential is based on a combined functional of Becke{\textquoteright}s exchange (B88) and Perdew{\textquoteright}s correlation (P86). The cc-pVTZ basis set was used for the calculation of neutral molecules, while for the partial cation created in the uGTS approach we scaled the cc-pVTZ basis set using a procedure based on Clementi and Raimondi{\textquoteright}s rules for atomic screening. The average absolute deviation of the calculated core-electron binding energy from experiment is 0.28 eV.},
	keywords = {APPROXIMATION, BASIS-SETS},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1996VV28400010},
	author = {Hu, C. H. and Chong, D. P.}
}
