The inverted singlet–triplet gap: a vanishing myth?
Molecules with an inverted singlet–triplet gap (STG) between the first excited singlet and triplet states, for example, heptazine, have recently been reported and gained substantial attention since they violate the famous Hund’s rule. Utilizing state-of-the-art high-level ab initio methods, the sing...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Frontiers Media S.A.
2023-07-01
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| Series: | Frontiers in Chemistry |
| Subjects: | |
| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2023.1239604/full |