Haixing Li
@haixingli.bsky.social
Assistant Professor of Physics at City University of Hong Kong
Reposted by Haixing Li
doi.org/10.1021/acs.... is a story of calicene – a small polar organic molecule with a CT excited state that may be a Hund’s rule violation. However it is not the first excited singlet state (S1), but S3 in the parent molecule (EOM-CCSD/cc-pvdz level).
Singlet–Triplet Inversions in Through-Bond Charge-Transfer States
Molecules where the lowest excited singlet state is lower in energy than the lowest triplet are highly promising for a number of organic materials applications as efficiency limitations stemming from ...
doi.org
December 9, 2024 at 10:09 AM
doi.org/10.1021/acs.... is a story of calicene – a small polar organic molecule with a CT excited state that may be a Hund’s rule violation. However it is not the first excited singlet state (S1), but S3 in the parent molecule (EOM-CCSD/cc-pvdz level).