Excellent Static and dynamic hyperpolarizabilities of TM@C6O6Li6 (TM = Sc, Ti, V, Cr and Mn) complexes to prove their NLO applications
Naveen Kosar, Sunaina Wajid, Khurshid Ayub, Tariq Mahmood
Topics & Concepts
HyperpolarizabilityNatural bond orbitalMaterials scienceAtomic orbitalDopingSecond-harmonic generationBand gapHOMO/LUMOMolecular orbitalDensity functional theoryNonlinear opticalMolecular physicsOptoelectronicsChemistryComputational chemistryLaserOpticsPhysicsMoleculeNonlinear systemElectronOrganic chemistryQuantum mechanicsNonlinear Optical Materials ResearchCrystal structures of chemical compoundsSynthesis and biological activity