- 作者: 吳德印
- 作者服務機構: Department of Chemistry and State Key Laboratory for Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen, 361005, Fujian, P.R. China
- 中文摘要: Three harmonic potential-energy surfaces of 1A1, 1B1, and 1B2 singlet states of pyridine have been obtained by using ab initio method. Geometric properties and force fields of these states have been determined with the complete-active-space self-consistent-field (CASSCF) theoretical method. Vibrational frequencies of two excited states have been assigned on the basis of the potential energy distribution from normal mode analysis. The resulting properties are used to simulate the experimental absorption spectrum. From the spectral simulation the totally symmetric vibrations with large Huang-Rhys factors have been identified as n12 and n6a modes in the 1B1 state; n1 and n12 modes in the 1B2 state, indicating that these modes have strong vibronic coupling between ground and excited states.
- 英文摘要: --
- 中文關鍵字: Pyridine; Excited state; Vibrational frequency; Vibronic coupling.
- 英文關鍵字: --