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- W4220992055 abstract "Intersystem crossing (ISC), a vital component of the electronic and nuclear transitions that compose photophysics, has been successfully simulated in light elements and transition metal complexes. Derived from the Z-dependent spin-orbit coupling (SOC), ISC is expected to be of greater importance in heavier elements, but few attempts have been made at the simulation of ISC in lanthanides or actinides. In this work, we explore several of the challenges that will need to be overcome in order to treat ISC in late-row elements, including the loss of spin as a good quantum number, the need to include SOC variationally via two- or four-component electronic structure, and the high density of states present in late-row complexes. Density functional theory (DFT) calculations are used to illustrate several of these effects, while a model Hamiltonian is used to illustrate the importance of momentum rescaling in surface hopping simulations of strongly coupled states." @default.
- W4220992055 created "2022-04-03" @default.
- W4220992055 creator A5009916566 @default.
- W4220992055 creator A5020146679 @default.
- W4220992055 date "2022-03-29" @default.
- W4220992055 modified "2023-09-30" @default.
- W4220992055 title "Intersystem Crossings in Late-Row Elements: A Perspective" @default.
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- W4220992055 doi "https://doi.org/10.1021/acs.jpclett.2c00207" @default.
- W4220992055 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/35348325" @default.
- W4220992055 hasPublicationYear "2022" @default.
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