ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
We present a theoretical study of the unimolecular dissociation of DCO in the electronic ground state, X˜ 1A, using a new ab initio potential energy surface. Altogether we have analyzed about 140 resonances up to an energy of (approximate)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 Stöck et al. [J. Chem. Phys. 106, 5333 (1997), the preceding article] is pleasing. The root-mean-square deviation from the experimental energies is only 16 cm−1 over a range of about 16 500 cm−1 and all trends of the resonance widths observed in the experiment are satisfactorily reproduced by the calculations. A strong 1:1:2 stretch–stretch–bend resonance prohibits a unique assignment for the majority of vibrational states. © 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.473599