標題: A theoretical study on the spectroscopy and the radiative and non-radiative relaxation rate constants of the S(0) (1)A(1)-S(1) (1)A(2) vibronic transitions of formaldehyde
作者: Lin, Chih-Kai
Li, Ming-Chung
Yamaki, Masahiro
Hayashi, Michitoshi
Lin, Sheng Hsien
應用化學系
Department of Applied Chemistry
公開日期: 1-一月-2010
摘要: We have carried out a close examination on the mathematical treatments and the first-principle computations concerning the vibronic transitions between the S(0) (1)A(1) and the S(1) (1)A(2) states of formaldehyde. The simulation of absorption spectrum was presented with peak intensities calculated according to vibronic-coupled transition dipole moments and Franck-Condon factors. The radiative and non-radiative transition rate constants from the excited to the ground states were calculated with formulas based on Fermi's golden rule. It is concluded that our simulated absorption spectrum between 300 and 360 nm, as well as the estimated relaxation rate constants, showed good agreements with experimental reports.
URI: http://dx.doi.org/10.1039/c004493h
http://hdl.handle.net/11536/6225
ISSN: 1463-9076
DOI: 10.1039/c004493h
期刊: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume: 12
Issue: 37
起始頁: 11432
結束頁: 11444
顯示於類別:期刊論文