@article {Li:November 2008:0026-8976:2537,
	author = "Li, Fujun",
	author = "Sa, Rongjian",
	author = "Wu, Kechen",
	title = "The effect of ligands on the first hyperpolarizabilities of rich d electron molecular system: iridium clusters, a TDDFT study",
	journal = "Molecular Physics",
	volume = "106",
	year = "November 2008",
	abstract = "A systematically varied series of tetrahedral iridium clusters have been studied using a TDDFT method focusing on their electronic and nonlinear optical properties. The clusters W2Ir2(CO)10(η5-C5H4Me)2 (1), WIr3(μ-dppe)(CO)9(η5-C5H4Me (2), W2Ir2(μ-L)(CO)8(η5-C5H4Me)2(L = dppe 3, dppf 4), Ir4(μ-L)(CO)10(L = dppm 5, dppe 6, Ph2P(CH2)3PPh2 7, Ph2P(CH2)4PPh2 8, (Ph2P)2CHMe 9), Ir4(CO)10(phen)(phen = 1,10-phenanthroline) (10) exhibit the first static hyperpolarizabilities of medium magnitude (βtot ∼ 10 × 10-30esu). The origination of β is discussed in terms of the electronic structure calculation and the expanded orbital decomposition scheme. The result suggests the origination of β for all the clusters are mainly d-d electron transitions intra metal skeleton, and d-π* electron transitions from metals to carbonyls. For cluster 5, which contains the ferrocenyl group, the main origination of β involves charge transfer from d orbitals of ferrocene to d orbirals of Ir and W.",
	pages = "2537-2544(8)",
	url = "http://www.ingentaconnect.com/content/tandf/tmph/2008/00000106/F0030021/art00014"
	doi = "doi:10.1080/00268970802585084"
}