Ab initio study of the excited singlet states of all-trans α,ω-diphenylpolyenes with one to seven polyene double bonds: Simulation of the spectral data within Franck–Condon approximation

2009 ◽  
Vol 131 (17) ◽  
pp. 174313 ◽  
Author(s):  
Wataru Mizukami ◽  
Yuki Kurashige ◽  
Masahiro Ehara ◽  
Takeshi Yanai ◽  
Takao Itoh
Keyword(s):  
Ab Initio ◽  
Spectral Data ◽  
Ab Initio Study ◽  
Double Bonds ◽  
Excited Singlet ◽  
Singlet States ◽  
Condon Approximation ◽  
Excited Singlet States ◽  
Franck Condon

An ab initio quantum chemical study of vertically excited singlet states of pyrimidine

1992 ◽  
Vol 162 (2-3) ◽  
pp. 359-367 ◽  
Author(s):  
Per-Åke Malmqvist ◽  
Björn O. Roos ◽  
Markus P. Fülscher ◽  
Alistair P. Rendell
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Excited Singlet ◽  
Singlet States ◽  
Excited Singlet States

Zur Schwingungsstruktur der Shpolskii-Spektren von Naphthalin in n-Pentan bei 77 K (Fluoreszenz, S0 → S1- und S0 → S2-Absorption) *

1981 ◽  
Vol 36 (7) ◽  
pp. 705-712 ◽  
Author(s):  
P. Bałuk ◽  
A. Kawski ◽  
M. Kałas
Keyword(s):  
Absorption Spectra ◽  
Excited Singlet ◽  
Normal Coordinates ◽  
Pi Method ◽  
Singlet States ◽  
Condon Factors ◽  
Excited Singlet States ◽  
Franck Condon ◽  
Equilibrium Geometries

Abstract The fluorescence, So -> Si-and So -> S2-absorption spectra of naphthalene in n-pentane at 77 K were measured. The Franck-Condon-Factors are evaluated using equilibrium geometries and normal coordinates of the molecule in the ground (So), in first (Si) and secound (S2) excited singlet states which were calculated by the QCFF/PI-method and by taking the Dushinskii-Efekt into acount. These results were compared with experimentally determined frequencies and estimated relative intensities.

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