Exploring electronic energy level structure and excited electronic states of β-carotene using DFT
Lü Xing, Zhenguo Dou, Xiumian Cao, Panpan Ren, Wei Zhang, Shenghan Wang, Chenglin Sun, Zhiwei Men
Abstract
The electron–hole population and charge transfer process in the low excited state of β-carotene were studied.
Topics & Concepts
Excited stateDelocalized electronChemistryAtomic physicsElectronic structureAtomic electron transitionExcitationDensity functional theoryHOMO/LUMOAtomic orbitalMolecular orbitalMolecular physicsElectronSpectral linePhysicsComputational chemistryMoleculeQuantum mechanicsAstronomyOrganic chemistrySpectroscopy and Quantum Chemical StudiesAntioxidant Activity and Oxidative StressFree Radicals and Antioxidants