Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10154762 | Coordination Chemistry Reviews | 2018 | 21 Pages |
Abstract
Computational methods for calculating the molecular nonlinear optical (NLO) properties of molecules are reviewed, with an emphasis on clarifying the strengths and weaknesses of the various approaches. A brief introduction to the theory of NLO effects is provided, and a summary of the key experimental techniques for the determination of molecular first hyperpolarizabilities is included, with discussion of their advantages and disadvantages. Applications of semi-empirical methods and density functional theory in developing structure-quadratic NLO property relationships for organometallic complexes (and particularly metal alkynyl complexes) are reviewed.
Keywords
KTPLBOIRMsHGLLCTRPASFGTDDFTLRCADFMLCTMP2TLMAM1BBOTZPTDHFINDO/STime-dependent Hartree–FockSum-over-statesCNDODZPSOSPPPtPALMCTNLOPNAHRSp-nitroanilineChFERMMNAGGAdFGDFTTime-dependent DFTEFISHSiETHgLithium triborateIntramolecular charge transferMetal-to-ligand charge transferCharge transferLigand-to-metal charge transferLigand-to-ligand charge transferNonlinear opticsShort-rangeHyperpolarizabilitiesLDAOptical rectificationConfiguration interactionGeneralized gradient approximationRandom-phase approximationLocal-density approximationParametric amplificationDifference-frequency generationSum-frequency generationPotassium titanyl phosphateTwo-photon absorptionDirect CurrentKDPCoupled-clusterLong-rangeComputational methodsSOPPAICTAlkynyl complexesTwo-level modelSecond-harmonic generationThird-harmonic generationDensity functional theoryMany-body perturbation theoryZINDONonlinear opticalindoPotassium dihydrogen phosphateHyper-Rayleigh scattering
Related Topics
Physical Sciences and Engineering
Chemistry
Inorganic Chemistry
Authors
Mahesh S. Kodikara, Robert Stranger, Mark G. Humphrey,