Title of article
Ground state surface formation of Cl2 in the dissociation of CCl4 and CHCl3 and comparisons with Br species
Author/Authors
McDonald، نويسنده , , Ken J. and Quandt، نويسنده , , Robert W.، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2014
Pages
7
From page
28
To page
34
Abstract
The formation of molecular chlorine from the ground state dissociation of CCl4 and CHCl3 was investigated at the M06, MP2 and CCSD(T) levels of theory, all using the cc-pVTZ basis set. All levels of theory showed the presence of two transition states and an ion-pair isomer intermediate. The presence of the isomer in the dissociation pathway is in agreement with previous studies on the ground state dissociation of similar halocarbons.
Keywords
Dissociation , barrier height , Halocarbon , Potential energy profile , Molecular halogen product , Ion-pair isomer
Journal title
Computational and Theoretical Chemistry
Serial Year
2014
Journal title
Computational and Theoretical Chemistry
Record number
2286891
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