Frontier molecular orbital, molecular structure and Thermal properties of 2,4,6,8-tetramethyl-2,3,6,7-tetrahydro-s-indacene-1,5-dione using DFT calculation
M. Sucheta, A.G. Pramod, Mohamed Zikriya, K. Mohammed Salma, N. Venugopal, R. Chaithra, D Harshitha, S. Amudan, C. G. Renuka, Shiva Murthy
Topics & Concepts
HOMO/LUMOMolecular orbitalBasis setMoleculeBand gapChemistryDensity functional theoryAtomic physicsComputational chemistryPhysical chemistryPhysicsCondensed matter physicsOrganic chemistryNonlinear Optical Materials ResearchGaN-based semiconductor devices and materialsOrganic Electronics and Photovoltaics