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

Chih-Kai Lin, Ming-Chung Li, Masahiro Yamaki, Michitoshi Hayashi, Sheng Hsien Lin

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Abstract

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.
Original languageEnglish
Pages (from-to)11432-11444
Number of pages13
JournalPhysical Chemistry Chemical Physics
Volume12
Issue number37
DOIs
StatePublished - 2010

Keywords

  • AB-INITIO CALCULATIONS; SINGLET ELECTRONIC STATES; VALENCE EXCITED-STATES; FRANCK-CONDON FACTORS; RADIATIONLESS TRANSITIONS; LEVEL PHOTOCHEMISTRY; ABSORPTION-SPECTRUM; MOLECULES; ETHYLENE; PERTURBATION

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