期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 12, 期 6, 页码 2853-2860出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.6b00239
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资金
- Deutsche Forschungsgemeinschaft (DFG) [SFB/Transregio 88, C1]
Theoretical description of phosphorescence lifetimes in the condensed phase requires a method that takes into account both spin orbit coupling and solvent-solute interactions. To obtain such a method, we have coupled our recently developed two-component coupled-cluster method with singles and approximated doubles to a polarizable environment. With this new method, we investigate how different solvents effect the electronic phosphorescence energies and lifetimes of 4H-pyran-4-thione.
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