Collect. Czech. Chem. Commun. 1988, 53, 1981-1988

The computation of vibrational spectra of triplet species

B. Andes Hess, Jr.a, Jiani Hua, Lawrence J. Schaada and Petr Čárskyb

a Department of Chemistry, Vanderbilt University, Nashville, Tennessee 37235, U.S.A.
b The J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 182 23 Prague 8, Czechoslovakia


Computed IR spectra of triplet vinylidenecarbene, CH2, CCO, and NCN are compared with experiment. Some triplets have much lower intensity spectra than the corresponding singlets, and for these care needs to be taken to get good computed spectra. Others are of higher intensity, and for these agreement is as good as in the usual singlet cases.