A possible role for triplet H2CN/+/ isomers in the formation of HCN and HNC in interstellar clouds

Details A possible role for triplet H2CN/+/ isomers in the formation of HCN and HNC in interstellar clouds A possible role for triplet H2CN/+/ isomers in the formation of HCN and HNC in interstellar clouds

Oct 1980

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1980jchph..73.3255a&link_type=abstract

Journal of Chemical Physics, vol. 73, Oct. 1, 1980, p. 3255-3263.

Physics

Chemical Physics

27

Atomic Energy Levels, Cyanides, Interstellar Matter, Isomers, Abundance, Cations, Deuterium, Ground State, Molecular Structure, Thermochemistry

Scientific paper

The structures and energies of the lowest triplet states of four isomers of H2CN(+) have been determined by self-consistent field and configuration interaction calculations. When both hydrogen atoms are attached to the nitrogen atom, H2NC(+), the molecule has its lowest triplet state energy, which is 97.2 kcal/mol above the energy of the linear singlet ground state. The structure has C2v symmetry, with an HCH bond angle of 116.8 deg, and bond lengths of 1.009 A (H-N) and 1.268 A (N-C). It is suggested that the triplet H2NC(+) isomer may play a role in determining the relative yields of HCN and HNC from the reaction of C(+) and NH3. Specifically, a triplet path is postulated in which C(+) and NH3 yield the triplet H2NC(+) isomer, which then yields the singlet H2NC(+) isomer by phosphorescent emission. Because this emission removes a large amount of energy, the singlet H2NC(+) isomer may have insufficient energy to isomerize to the linear singlet ground state. Subsequent dissociative recombination would yield the HNC isomer exclusively.

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