Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

Details Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

2003-11-14

arxiv.org/abs/physics/0311069v1

Journal of Physical Chemistry A 108, 3085-3096 (2004)

Physics

Chemical Physics

J. Phys. Chem. A, in press (jp0369589); supplementary material (quartic force fields in machine-readable format) available at

Scientific paper

10.1021/jp0369589

Anharmonic 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.

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