Title of article
On the calculation of the vibrational frequencies of C6H4
Author/Authors
Bauschlicher Jr.، نويسنده , , Charles W. and Ricca، نويسنده , , Alessandra، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2013
Pages
3
From page
1
To page
3
Abstract
DFT and CCSD(T) frequencies are compared with experiment for ortho-benzyne (C6H4). Four bands are found to be in disagreement with experiment at the DFT level. Surprisingly the CCSD(T) method only brings the triple bond stretch into agreement with experiment, but leaves a sizable difference with experiment for the other three bands. The results for three isotopologues suggests that all of the differences cannot be attributed to resonances. Additional experimental work on ortho-benzyne appears warranted.
Journal title
Chemical Physics Letters
Serial Year
2013
Journal title
Chemical Physics Letters
Record number
1934654
Link To Document