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A theoretical study of thionine: spin–orbit coupling and intersystem crossing

✍ Scribed by Rodriguez-Serrano, Angela; Rai-Constapel, Vidisha; Daza, Martha C.; Doerr, Markus; Marian, Christel M.


Book ID
115314277
Publisher
Royal Society of Chemistry
Year
2012
Tongue
English
Weight
964 KB
Volume
11
Category
Article
ISSN
1474-905X

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Spin-orbit Coupling and Intersystem Cros
✍ Ling-Ling LÜ; Xin-Wen LIU; Kun YUAN; Yong-Cheng WANG; Han-Qing WANG 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 181 KB

The intersystem crossing channels of gaseous 4H-pyran-4-thione were investigated using the CASSCF//TD-B3LYP methods and group theory. Using the effective one-electron spin-orbit Hamiltonian, the strengths of spin-orbit coupling were estimated, which plays an essential role in the spin transitions be