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Infrared spectroscopy and anharmonic theory of H 3 + Ar 2,3 complexes: The role of symmetry in solvation

https://doi.org/10.1063/5.0023205

McDonald, II, D. C. ; Rittgers, B. M. ; Theis, R. A. ; Fortenberry, R. C. ; Marks, J. H. ; Leicht, D. ; Duncan, M. A. ( October 2020 , The Journal of Chemical Physics)
Vibrational scaling factors for transition metal carbonyls

https://doi.org/10.1016/i.cplett.2015.10.031

Assefa, M K ; Devera, J L ; Brathwaite, J D ; Duncan, M A. ( October 2015 , Chemical physics letters)

Vibrational frequencies for a selected set of transition metal carbonyl complexes are computed with various forms of density functional theory (B3LYP, BP86, M06, and M06-L), employing several different basis sets. The computed frequencies for the carbonyl stretches are compared to the experimental values obtained from gas phase infrared spectra of isolated neutrals and ions. Recommended carbonyl-stretch scaling factors which are developed vary significantly for different functionals, but there is little variation with basis set. Scaled frequencies compared to experimental spectra for cobalt and tantalum carbonyl cations reveal additional variations in multiplet patterns and relative band intensities for different functionals.
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Infrared spectroscopy and theory of the formaldehyde cation and its hydroxymethylene isomer

https://doi.org/10.1063/1.4966214

Mauney, D. T. ; Mosley, J. D. ; Madison, L. R. ; McCoy, A. B. ; Duncan, M. A. ( November 2016 , The Journal of Chemical Physics)
Ortho-para interconversion in cation-water complexes: The case of V + (H 2 O) and Nb + (H 2 O) clusters

https://doi.org/10.1063/1.4984826

Ward, T. B. ; Miliordos, E. ; Carnegie, P. D. ; Xantheas, S. S. ; Duncan, M. A. ( June 2017 , The Journal of Chemical Physics)
Communication: Trapping a proton in argon: Spectroscopy and theory of the proton-bound argon dimer and its solvation

https://doi.org/10.1063/1.4972581

McDonald, II, D. C. ; Mauney, D. T. ; Leicht, D. ; Marks, J. H. ; Tan, J. A. ; Kuo, J.-L. ; Duncan, M. A. ( December 2016 , The Journal of Chemical Physics)