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Ab initio study of the reaction of CHO+ with H2O and NH3

✍ Scribed by L�pez, R.; Del R�o, E.; Men�ndez, M. I.; Sordo, T. L.

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
352 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

An MP4 full,SDTQ r6-311qqG d,p rrMP2 full r6-311qq Ž . G d,p ab initio study was performed of the reactions of formyl and isoformyl cations with H O and NH , which play an important role in flame and 2 3

interstellar chemistries. Two different confluent channels were located leading to CO q H O q rNH q . The first one corresponds to the approach of the neutral 3 4 molecule to the carbon atom of the cations. The second one leads to the direct proton transfer from the cations to the neutrals. At 900 K the separate products CO q H O q rNH q are the most stable species along the Gibbs energy profiles 3 4

for the processes. For the reaction with H O the reaction channel leading to 2 Ž . q Ž . HC OH protonated formic acid is disfavored with respect to the two 2 CO q H O q channels in agreement with the experimental evidence that H O q 3 3 is the major ion observed in hydrocarbon flames. According to our calculations, NH q q H O are considerably more stable in Gibbs energy than NH q H O q ; 4 2 3 3 NH q will predominate in the reaction zone when ammonia is added to CH q 4 4 Ar diffusion flame, as experimentally observed. At 100 K the most stable structures are the intermediate complexes CO . . . HOH q rHNH q . Particularly 2 3 the CO . . . HOH q complex has a lifetime large enough to be detected and, 2 therefore, could play a certain role in interstellar chemistry.

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