Fig. 4: Electronic configurations of S1–T2 MESXs.
From: Kinetic prediction of reverse intersystem crossing in organic donor–acceptor molecules
a–d Natural transition orbitals (NTOs) for the excited states of ACRXTN (a), Br-ACRXTN (b), 3-PXZ-XO (c), and Br-3-PXZ-XO (d) at S1–T2 MESX geometries. The differences in the density of the S1 and T2 NTOs are also shown.
