期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 14, 期 29, 页码 10266-10270出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2cp41094j
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资金
- Deutsche Forschungsgemeinschaft [SCHM1043/11-1]
- Research Training School [GRK 1221]
- Deutsche Forschungsgemeinschaft DFG [TA725/1-1]
The structure and electronic properties of the electronic ground and the lowest excited singlet states of 5-cyanoindole (5CI) were determined using rotationally resolved spectroscopy of the vibrationless electronic origin of 5CI. In contrast to most other indole derivatives, the lowest excited state of 5CI is determined to be of L-a character. The conventional approximate coupled cluster singles and doubles model (CC2) fails to describe the geometry of the excited state correctly. Nevertheless, scaling the spin components of equal and opposite spins within the CC2 model as proposed by Hellweg et al. (Phys. Chem. Chem. Phys., 2008, 10, 1159) resulted in very good geometry parameters for the excited state.
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