Theoretical study of a basic process in interstellar nitrogen chemistry: reaction of N with OH.

Details Theoretical study of a basic process in interstellar nitrogen chemistry: reaction of N with OH. Theoretical study of a basic process in interstellar nitrogen chemistry: reaction of N with OH.

Jul 1993

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1993cp....174...71p&link_type=abstract

Chem. Phys., Vol. 174, No. 1, p. 71 - 79

Astronomy and Astrophysics

Astronomy

11

Scientific paper

New observations making nitric oxide (NO) one of the most abundant nitrogenated species detected so far in dark and warm clouds gave renewed interest to the questions about its ways of formation and destruction, especially through neutral-neutral reactions. For this purpose, the essential features of the potential energy surfaces governing nitric oxide formation in the ground state, from the reactants N+OH, have been characterized with ab initio multiconfiguration Hartree-Fock and configuration interaction treatments. The results are consistent with the existence of a stable intermediate NOH directly formed in its ground state with no activation energy. By contrast, a barrier of several kcal/mol opposes the dissociation to NO+H. However, the energy released in the first step of the reaction is large enough to overcome that barrier and lead to formation of NO. Moreover, the results indicate that internal disactivation would result in the presence of exotic NOH triplet in molecular clouds, which could be searched for, taking into account its reasonably large dipole moment. All routes to HNO from N+OH via isomerization or spin-orbit coupling are calculated to be negligible. Astrochemical models using these results give abundances of NO which correctly reproduce the last observations.

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