Title of article
Mechanisms for the growth of polycyclic aromatic hydrocarbon (PAH) cations
Author/Authors
Bauschlicher، نويسنده , , Charles W. and Ricca، نويسنده , , Alessandra and Rosi، نويسنده , , Marzio، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2002
Pages
5
From page
159
To page
163
Abstract
The barriers and heats of reaction for the conversion of benzene cation to naphthalene cation by acetylene additions using the B3LYP/6-31G* approach are reported. The barrierless path we previously reported, using the B3LYP/4-31G approach, is shown to be incorrect. New paths for the ring formation are shown to have low barriers.
Journal title
Chemical Physics Letters
Serial Year
2002
Journal title
Chemical Physics Letters
Record number
1780080
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