Use of magnesium as a test element for inductively coupled plasma atomic emission spectrometry diagnostics

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-ζ 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.

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields†

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.

Vibrational Spectra of the Azabenzenes Revisited: Anharmonic Force Fields

The form of the normal modes of s-triazine: infrared and Raman spectral analysis and ab initio force field calculations

Analysis of the normal modes of molecules with D3h symmetry: Infrared spectra of monomeric s-triazine and cyanuric acid

The vibrational spectra of s-triazine and s-triazine-d3

Vibrational analysis of alkyl xanthates

Calculation of infrared group frequencies from molecular orbital theory—I: Out-of-plane CH2 and CH bending vibrations in substituted ethylenes

Vibrating molecular model study of halogenated alkane rotational isomers

Molecular orbital studies of interaction force constants in dicarbonyl compounds

N.B. Colthup

Papers

The vibrational spectra of s-triazine and s-triazine-d3

Vibrational analysis of alkyl xanthates

Calculation of infrared group frequencies from molecular orbital theory—I: Out-of-plane CH2 and CH bending vibrations in substituted ethylenes

Vibrating molecular model study of halogenated alkane rotational isomers

Molecular orbital studies of interaction force constants in dicarbonyl compounds