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DFT calculation of static first hyperpolarizabilities and linear optical properties of metal alkynyl complexes

Kulasekera, Erandi; Petrie, Simon; Stranger, Robert; Humphrey, Mark

Description

Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are reported for a set of organometallic compounds for which the first hyperpolarizability values, β, have previously been determined in the laboratory. Th

CollectionsANU Research Publications
Date published: 2014
Type: Journal article
URI: http://hdl.handle.net/1885/63443
Source: Organometallics
DOI: 10.1021/om500124c

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