Radiative Relaxation and Isomeric Branching of Highly Excited H/C/N: The Importance of Delocalized Vibrational States

Details Radiative Relaxation and Isomeric Branching of Highly Excited H/C/N: The Importance of Delocalized Vibrational States Radiative Relaxation and Isomeric Branching of Highly Excited H/C/N: The Importance of Delocalized Vibrational States

Apr 2003

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2003apj...587..841b&link_type=abstract

The Astrophysical Journal, Volume 587, Issue 2, pp. 841-846.

Astronomy and Astrophysics

Astronomy

5

Molecular Processes, Radiation Mechanisms: Nonthermal, Stars: Formation

Scientific paper

We report full dimensional ab initio calculations of the radiative relaxation of H/C/N at energies above and below the barrier to isomerization between hydrogen cyanide and hydrogen isocyanide. This relaxation process is believed to be central to understanding the formation of HCN and HNC in cold interstellar clouds, star-forming regions, and comets, where observed HCN/HNC abundance ratios vary between 80:1 and 1:5. We find that the radiative branching between the isomers is highly dependent on the identity of the initial vibrational state. Vibrational states can be classified into three categories: HCN-local, HNC-local, and delocalized. Delocalized states relax radiatively to both isomers, while local states radiate within one structure. We find many states above the barrier to isomerization which branch predominantly to HNC. This work demonstrates the methodology and presents initial results for an accurate ab initio treatment of isomeric radiative branching in H/C/N, and reveals that an accurate quantum treatment of radiative relaxation is consistent with the wide range of observed isomeric branching ratios.

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