par Aerts, Antoine 
;Carbonnière, P.;Richter, Falk F;Brown, Alex
Référence The Journal of Chemical Physics, 152, 2, page (024305)
Publication Publié, 2020-01-01
;Carbonnière, P.;Richter, Falk F;Brown, AlexRéférence The Journal of Chemical Physics, 152, 2, page (024305)
Publication Publié, 2020-01-01
Article révisé par les pairs
| Résumé : | The vibrational eigenenergies of the deuterated forms of formic acid (DCOOD, HCOOD, and DCOOH) have been computed using the block-improved relaxation method, as implemented in the Heidelberg multiconfiguration time-dependent Hartree package on a previously published potential energy surface [F. Richter and P. Carbonnière, J. Chem. Phys. 148, 064303 (2018)] generated at the CCSD(T)-F12a/aug-cc-pVTZ-F12 level of theory. Fundamental, combination band, and overtone transition frequencies of the trans isomer were computed up to ∼3000 cm-1 with respect to the zero point energy, and assignments were determined by visualization of the reduced densities. Root mean square deviations of computed fundamental transition frequencies with experimentally available gas-phase measurements are 8, 7, and 3 cm-1 for trans-DCOOD, trans-HCOOD, and trans-DCOOH, respectively. The fundamental transition frequencies are provided for the cis isomer of all deuterated forms; experimental measurements of these frequencies for the deuterated cis isotopologues are not yet available, and the present work may guide their identification. |
