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- W3199971818 endingPage "22323" @default.
- W3199971818 startingPage "22313" @default.
- W3199971818 abstract "We implement spin-orbit coupling (SOC) within the framework of semiempirical orthogonalization-corrected methods (OMx). The excited-state wavefunction is generated from configuration interaction with single excitations (CIS). The SOC Hamiltonian in terms of the one-electron Breit-Pauli operator with effective nuclear charges is adopted in this work. Benchmark calculations show that SOCs evaluated using the OMx/CIS method agree very well with those obtained from time-dependent density functional theory. As a particularly attractive application, we incorporate SOCs between singlet and triplet states into Tully's fewest switches surface hopping algorithm to enable excited-state nonadiabatic dynamics simulations, treating internal conversion and intersystem crossing on an equal footing. This semiempirical dynamics simulation approach is applied to investigate ultrafast intersystem crossing processes in core-substituted naphthalenediimides." @default.
- W3199971818 created "2021-09-27" @default.
- W3199971818 creator A5055280461 @default.
- W3199971818 creator A5059515778 @default.
- W3199971818 creator A5060285813 @default.
- W3199971818 date "2021-01-01" @default.
- W3199971818 modified "2023-10-11" @default.
- W3199971818 title "An efficient implementation of spin–orbit coupling within the framework of semiempirical orthogonalization-corrected methods for ultrafast intersystem crossing dynamics" @default.
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- W3199971818 doi "https://doi.org/10.1039/d1cp03477d" @default.
- W3199971818 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34591049" @default.