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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 32, Number 2
BKCSDE 32(2)
February 20, 2011 

 
Title
Photodissociation Dynamics of Allyl Alcohol in UV: The Exit Channel Barrier for OH Production
Author
Ji Hye Lee, Tae Yeon Kang, Chan Ho Kwon, Hyonseok Hwang, Hong Lae Kim*
Keywords
Photodissociation, Allyl alcohol, Exit channel barrier
Abstract
Photodissociation dynamics of allyl alcohol (H2C=CH-CH2OH) has been investigated at 205 - 213 nm along the UV absorption band by measuring rotationally-resolved laser-induced fluorescence spectra of OH radicals. Observed energy partitioning of the available energy among products at all photon energies investigated was similar and the barrier energy for OH production is about 574.7 kJ/mol from the OH yield measurements. The potential energy surfaces for the S0, T1, and S1 excited states along the dissociation coordinate were obtained by ab initio quantum chemical calculations. The observed energy partitioning was successfully modeled by the "barrier-impulsive model" with the reverse barrier and the geometry obtained by the calculated potential energy surfaces. The dissociation takes place on the T1 excited state potential energy surface with an energy barrier in the exit channel and a large portion of the photon energy is distributed in the internal degrees of freedom of the polyatomic products.
Page
510 - 514
Full Text
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