The rotational spectrum and derived structure of 1,2,3-triazine
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The close similarity in patterns of bands in the microwave spectra of the isomeric 1,2,3- and 1,2,4-triazines has enabled assignment for the 1,2,3-isomer. Pure rotational transitions with J up to 65 were identified and fitted to a Watson-type Hamiltonian: A = 6334.157(14)., B = 6271.289(14), C = 3151.230(14). A and B thus show near degeneracy. Coupled cluster calculations which include both singles, doubles and selected triple excitations (CCSD(T)), give very close agreement with the spectral data. The theoretical structure which includes estimates of the 14N quadrupole coupling, not determined in the spectrum, is described.
Morina , L , Aitken , R A , Palmer , M H & Christen , D 2019 , ' The rotational spectrum and derived structure of 1,2,3-triazine ' , Journal of Molecular Spectroscopy , vol. 355 , no. 1 , pp. 87-95 . https://doi.org/10.1016/j.jms.2018.11.012
Journal of Molecular Spectroscopy
© 2018 Published by Elsevier Inc. This work has been made available online in accordance with the publisher’s policies. This is the author created, accepted version manuscript following peer review and may differ slightly from the final published version. The final published version of this work is available at https://doi.org/10.1016/j.jms.2018.11.012
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