In:
The Journal of Chemical Physics, AIP Publishing, Vol. 106, No. 13 ( 1997-04-01), p. 5359-5378
Abstract:
We present a theoretical study of the unimolecular dissociation of DCO in the electronic ground state, X̃ 1A, using a new ab initio potential energy surface. Altogether we have analyzed about 140 resonances up to an energy of ≈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.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1997
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
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