Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Simple item page
dc.creatorBoese, A. Daniel
dc.creatorMartin, Jan M. L.
dc.date2003-11-14
dc.date.accessioned2026-07-07T05:50:30Z
dc.date.available2026-07-07T05:50:30Z
dc.descriptionAnharmonic force fields and vibrational spectra of the azabenzene series (pyridine, pyridazine, pyrimidine, pyrazine, s-triazine, 1,2,3-triazine, 1,2,4-triazine and s-tetrazine) and benzene are obtained using density functional theory (DFT) with the B97-1 exchange-correlation functional and a triple-zeta plus double polarization (TZ2P) basis set. Overall, the fundamental frequencies computed by second-order rovibrational perturbation theory are in excellent agreement with experiment. The resolution of the presently calculated anharmonic spectra is such that they represent an extremely useful tool for the assignment and interpretation of the experimental spectra, especially where resonances are involved.
dc.descriptionJ. Phys. Chem. A, in press (jp0369589); supplementary material (quartic force fields in machine-readable format) available at http://theochem.weizmann.ac.il/web/papers/azabenzenes.html
dc.identifierhttps://arxiv.org/abs/physics/0311069
dc.identifierhttp://arxiv.org/abs/physics/0311069
dc.identifierJournal of Physical Chemistry A 108, 3085-3096 (2004)
dc.identifierdoi:10.1021/jp0369589
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/85732
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleVibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields
dc.typetext

Files

Collections

arXiv