Solvent polarizability modulated the electronic state of conjugated long-chain polyene molecules by DFT

Exploring electronic energy level structure and excited electronic states of β-carotene using DFT

“…The atomic coordinates of the ground state and excited state structures are shown in ESI. † Meanwhile, the conclusions are similar to those obtained in the previous work; 35 the geometric structure of the first excited state in b-carotene was not significantly changed in different polarization environments.…”