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

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dc.contributor.authorKulasekera, Erandi
dc.contributor.authorPetrie, Simon
dc.contributor.authorStranger, Robert
dc.contributor.authorHumphrey, Mark
dc.date.accessioned2015-12-10T23:09:47Z
dc.date.issued2014
dc.date.updated2015-12-10T09:14:00Z
dc.description.abstractDensity 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
dc.identifier.issn0276-7333
dc.identifier.urihttp://hdl.handle.net/1885/63443
dc.publisherAmerican Chemical Society
dc.sourceOrganometallics
dc.titleDFT calculation of static first hyperpolarizabilities and linear optical properties of metal alkynyl complexes
dc.typeJournal article
local.bibliographicCitation.issue10
local.bibliographicCitation.lastpage2447
local.bibliographicCitation.startpage2434
local.contributor.affiliationKulasekera, Erandi, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPetrie, Simon, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationHumphrey, Mark, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidKulasekera, Erandi, u4712283
local.contributor.authoruidPetrie, Simon, u9800071
local.contributor.authoruidStranger, Robert, u8708796
local.contributor.authoruidHumphrey, Mark, u9400918
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor039904 - Organometallic Chemistry
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationu4005981xPUB807
local.identifier.citationvolume33
local.identifier.doi10.1021/om500124c
local.identifier.scopusID2-s2.0-84901408869
local.identifier.thomsonID000336642600005
local.type.statusPublished Version

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