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research article

Nonadiabatic Dynamics of Excited Hg(3P1) in Ar Matrixes

Rojas-Lorenzo, German
•
Rubayo-Soneira, Jesus
•
Alberti, Sebastian Fernandez
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2003
The Journal of Physical Chemistry A

The absorption and emission spectra of the 3P1-1S0 transition of a Hg atom embedded in solid Ar were simulated using the mol. dynamics with quantum transitions algorithm to consider the nonadiabatic transitions between the three adiabatic states. The simulations also take into account the zero-point fluctuations at the exptl. temp. of 4 K using a temp. correction that mimics them. The simulated spectra show fair agreement with the exptl. data for the abs. energies and very good agreement for the absorption-emission Stokes shift. The absorption band consists of the contribution due to absorption of the three degenerate at. states. The simulations of the emission spectrum, with inclusion of nonadiabatic couplings, lead to a single emission band stemming from the lowest adiabatic surface. When running the simulations without consideration of the nonadiabatic coupling, the simulated absorption and emission spectra exhibit three bands sepd. by hundreds of cm-1, in total disagreement with the expt. Photoexcitation of Hg(3P1) in Ar matrixes was characterized by the medium-induced nonadiabatic couplings among its adiabatic states. [on SciFinder (R)]

  • Details
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Type
research article
DOI
10.1021/jp0278519
Author(s)
Rojas-Lorenzo, German
Rubayo-Soneira, Jesus
Alberti, Sebastian Fernandez
Chergui, Majed  
Date Issued

2003

Published in
The Journal of Physical Chemistry A
Volume

107

Issue

40

Start page

8225

End page

8231

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/20.500.14299/225829
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