2021
DOI: 10.1007/s00214-021-02791-4
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Ab initio calculation of the excited states of nitropyrenes

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“…According to our survey of past research discussing spin-forbidden transitions in the context of NTOs, the latter were obtained either from 1TDMs between spin-free SR states belonging to different spin multiplicities, that is, without “integration” over spin degrees of freedom, or from SR spin-1TDMs. For recent publications, see, for example, refs , , , , and . The NTOs thus obtained are clearly very useful for assigning a spin-forbidden transition.…”
Section: Introductionmentioning
confidence: 75%
“…According to our survey of past research discussing spin-forbidden transitions in the context of NTOs, the latter were obtained either from 1TDMs between spin-free SR states belonging to different spin multiplicities, that is, without “integration” over spin degrees of freedom, or from SR spin-1TDMs. For recent publications, see, for example, refs , , , , and . The NTOs thus obtained are clearly very useful for assigning a spin-forbidden transition.…”
Section: Introductionmentioning
confidence: 75%