Features of the fluorine-substituted acetaldehydes dynamics in the low-lying electronic states: Quantum mechanical study of the CHF2CHO molecule lowest excited singlet state

2002 ◽  
Vol 88 (4) ◽  
pp. 414-425 ◽  
Author(s):  
Vadim A. Bataev ◽  
Eugeniy K. Dolgov ◽  
Alexandr V. Abramenkov ◽  
Vladimir I. Pupyshev ◽  
Igor A. Godunov
Keyword(s):  
Singlet State ◽  
Electronic States ◽  
Excited Singlet State ◽  
Quantum Mechanical ◽  
Excited Singlet ◽  
Mechanical Study ◽  
Quantum Mechanical Study

scholarly journals Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

2017 ◽  
Vol 16 (9) ◽  
pp. 1415-1423 ◽  
Author(s):  
L. Martinez-Fernandez ◽  
T. Fahleson ◽  
P. Norman ◽  
F. Santoro ◽  
S. Coriani ◽  
...  
Keyword(s):  
Circular Dichroism ◽  
Magnetic Circular Dichroism ◽  
Electronic States ◽  
Photon Absorption ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Td Dft ◽  
Quantum Mechanical Study ◽  
Circular Dichroïsm ◽  
Magnetic Circular Dichroism Spectra

The excited electronic states of thiouracils, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the TD-DFT level of theory.

Intermediate level structure in highly excited electronic states of large molecules

1972 ◽  
Vol 327 (1570) ◽  
pp. 367-391 ◽  
Keyword(s):  
Excited State ◽  
Radiative Decay ◽  
Singlet State ◽  
Electronic States ◽  
Intermediate Level ◽  
Excited Singlet State ◽  
Large Molecule ◽  
Level Spacing ◽  
Excited Electronic States ◽  
Excited Singlet

In this paper we consider the radiative decay of excited electronic states of a large molecule which correspond to the dense intermediate level spacing situation, encountered for the second excited singlet state of some aromatic hydrocarbons, which is separated from the first excited singlet state by a small (3000 to 4000 cm -1 ) electronic energy gap. Intramolecular interstate coupling and the interaction with the radiation field were handled by a selfconsistent extension of the Wigner-Weisskopf approximation. We were able to derive a general expression for the time and energy resolved decay spectrum of a highly excited state of a large molecule, which yields information concerning the decay pattern, for the fluorescence lifetime(s) and for the corresponding quantum yields, in different spectral regions. Weak and strong coupling limits can be distinguished and defined in terms of the magnitude of the non-adiabatic interstate coupling terms relative to the spacing and the width of the zero states. In the intermediate level spacing in a large molecule, the radiative decay of the excited state should be considered in terms of the decay of a finite set of coupled levels and intramolecular relaxation between these states does not occur in the ‘isolated’ molecule. Resonance fluorescence is amenable to experimental observation from the second excited singlet state of a large molecule which corresponds to this intermediate case. The weak and strong coupling situations can be experimentally distinguished on the basis of energy resolved lifetime measurements. General criteria have been provided for the observation of quantum interference effects in the radiative decay for different coupling schemes. The present theoretical results provide a proper interpretation of some recent experimental data concerning the radiative decay of the second excited state of some aromatic molecules (3,4-benzpyrene and naphthalene).

The Gold Porphyrin First Excited Singlet State¶

2002 ◽  
Vol 76 (1) ◽  
pp. 47 ◽  
Author(s):  
Joakim Andréasson ◽  
Gerdenis Kodis ◽  
Su Lin ◽  
Ana L. Moore ◽  
Thomas A. Moore ◽  
...  
Keyword(s):  
Singlet State ◽  
Excited Singlet State ◽  
Excited Singlet
Sign in / Sign up

Export Citation Format

Share Document