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  4. Caging and excited state emission of ICN trapped in cryogenic matrixes: experiment and theory
 
research article

Caging and excited state emission of ICN trapped in cryogenic matrixes: experiment and theory

Helbing, Jan
•
Chergui, Majed  
•
Fernandez-Alberti, Sebastian
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2000
Physical Chemistry Chemical Physics

The cage-induced stabilization of fragments in excited electronic states following the UV-dissocn. of ICN in cryogenic matrixes is discussed. Emission spectra recorded upon ~A-band excitation of ICN in solid Ne, Ar and Kr exhibit a long progression of broad bands due to a weakly bound electronically excited state, presumably one of the low-lying triplet states 3P1 or 3P2 of ICN. A lifetime anal. favors the 3P2 state. Mol. dynamics with quantum transitions (MDQT) simulations were conducted on 6 coupled electronic potential energy surfaces in a matrix of 498 Ar atoms. Although a complete potential energy surface for the 3P2 state is not available, it is similar to 3P1. Only the 6 available [3P1 (A',A''), 3P0+, 1P1 (A',A''), X1S+] ab initio electronic potential energy surfaces were considered. The results predict a 2% probability of stabilization in the shallow min. of the triplet excited state. The mol. adopts a linear ICN configuration with a mean value of the I-CN distance far away from the absorption Franck-Condon region. The simulations also deliver insight into the mechanism of cage-induced population trapping in excited state surfaces, which is not accessible in the gas phase. [on SciFinder (R)]

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Type
research article
DOI
10.1039/b003181j
Author(s)
Helbing, Jan
Chergui, Majed  
Fernandez-Alberti, Sebastian
Echave, Julian
Halberstadt, Nadine
Alberto Beswick, J.
Date Issued

2000

Published in
Physical Chemistry Chemical Physics
Volume

2

Issue

18

Start page

4131

End page

4138

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LSU  
Available on Infoscience
February 27, 2006
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/225788
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