%0 Journal Article %1 publ9382293 %A Keller, Hans-Martin %A Bauer, Cornelia %A Werner, Hans-Joachim %A Stumpf, Michael %A Schröder, Thomas %A Stöck, Christoph %A Temps, Friedrich %A Schinke, Reinhard %A Rosmus, Pavel %D 2002 %J J. Chem. Phys. %K chemie imported werner from:alexanderdenzel theoretische stuttgart theochem %N 13 %P 5359–5378 %R 10.1063/1.473599 %T Unimolecular dissociation dynamics of highly vibrationally excited DCO(X̃ 2A). II. Calculation of resonance energies and widths and comparison with high-resolution spectroscopic data %U http://dx.doi.org/10.1063/1.473599 %V 106 %X The authors present a theor. study of the unimol. dissocn. of DCO in the electronic ground state, $\sim$X¹A', using a new ab initio potential energy surface. Altogether the authors analyzed ‚àº140 resonances up to an energy of ‚âà1.4 eV above the D+CO threshold, corresponding to the ninth overtone in the CO stretching mode (v2 = 9). The agreement of the resonance positions and widths with recent stimulated emission pumping measurements of Stoeck et al. ［J. Chem. Phys. 106, 5333(1997), the preceding article］ is pleasing. The root-mean-square deviation from the exptl. energies is only 16 cm-1 over a range of ‚àº16,500 cm-1 and all trends of the resonance widths obsd. in the expt. are satisfactorily reproduced by the calcns. A strong 1:1:2 stretch-stretch-bend resonance prohibits a unique assignment for the majority of vibrational states. ［on SciFinder(R)］

@article{publ9382293, abstract = {The authors present a theor. study of the unimol. dissocn. of DCO in the electronic ground state, $\sim$X¹A', using a new ab initio potential energy surface. Altogether the authors analyzed ‚{\`{a}}{\textordmasculine}140 resonances up to an energy of ‚{\^{a}}{\`{a}}1.4 eV above the D+CO threshold, corresponding to the ninth overtone in the CO stretching mode (v2 = 9). The agreement of the resonance positions and widths with recent stimulated emission pumping measurements of Stoeck et al. ［J. Chem. Phys. 106, 5333(1997), the preceding article］ is pleasing. The root-mean-square deviation from the exptl. energies is only 16 cm-1 over a range of ‚{\`{a}}{\textordmasculine}16,500 cm-1 and all trends of the resonance widths obsd. in the expt. are satisfactorily reproduced by the calcns. A strong 1:1:2 stretch-stretch-bend resonance prohibits a unique assignment for the majority of vibrational states. ［on SciFinder(R)］}, added-at = {2019-03-01T15:49:38.000+0100}, author = {Keller, Hans-Martin and Bauer, Cornelia and Werner, Hans-Joachim and Stumpf, Michael and Schr{\"{o}}der, Thomas and St{\"{o}}ck, Christoph and Temps, Friedrich and Schinke, Reinhard and Rosmus, Pavel}, biburl = {https://puma.ub.uni-stuttgart.de/bibtex/211db12eee669b207f006ed874a6e9351/theochem}, doi = {10.1063/1.473599}, interhash = {e903360d498b21690ad72e824ede05fe}, intrahash = {11db12eee669b207f006ed874a6e9351}, issn = {0021-9606}, journal = {J. Chem. Phys.}, keywords = {chemie imported werner from:alexanderdenzel theoretische stuttgart theochem}, number = 13, pages = {5359–5378}, timestamp = {2019-03-01T14:49:38.000+0100}, title = {{Unimolecular dissociation dynamics of highly vibrationally excited DCO(X̃ 2A). II. Calculation of resonance energies and widths and comparison with high-resolution spectroscopic data}}, url = {http://dx.doi.org/10.1063/1.473599}, volume = 106, year = 2002 }