Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts

Wiens, Avery E.; Copan, Andreas V.; Rossomme, Elliot C.; Aroeira, Gustavo J. R.; Bernstein, Olivia M.; Agarwal, Jay; Schaefer, Henry F.

doi:10.1063/1.5004984

Title: Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts

Journal Article · Wed Jan 03 00:00:00 EST 2018 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5004984· OSTI ID:1468296

Wiens, Avery E. ^[1]; Copan, Andreas V. ^[1];

^[2]; Aroeira, Gustavo J. R. ^[3];

^[4]; Agarwal, Jay ^[1];

^[1]

Univ. of Georgia, Athens, GA (United States)
Univ. of Georgia, Athens, GA (United States); Messiah College, Mechanicsburg, PA (United States)
Univ. of Georgia, Athens, GA (United States); Federal Univ. of Sao Paulo, Sao Paulo (Brazil)
Univ. of Georgia, Athens, GA (United States); Biola Univ., La Mirada, CA (United States)

The methylene amidogen radical (H₂CN) plays a role in high-energy material combustion and extraterresterial atmospheres. Recent theoretical work has struggled to match experimental assignments for its CN and antisymmetric CH₂ stretching frequencies (ν₂ and ν₅), which were reported to occur at 1725 and 3103 cm^–1. Herein, we compute the vibrational energy levels of this molecule by extrapolating quadruples-level coupled- cluster theory to the complete basis limit and adding corrections for vibrational anharmonicity. This level of theory predicts that ν₂ and ν₅ should occur at 1646 and 2892 cm^–1, at odds with the experimental assignments. To investigate the possibility of defects in our theoretical treatment, we analyze the sensitivity of our approach to each of its contributing approximations. Our analysis suggests that the observed deviation from experiment is too large to be explained as an accumulation of errors, leading us to conclude that these transitions were misassigned. To help resolve this discrepancy, we investigate possible byproducts of the H + HCN reaction, which was the source of H₂CN in the original experiment. In particular, we predict vibrational spectra for cis-HCNH, trans-HCNH, and H₂CNH using high-level coupled-cluster computations. Based on these results, we reassign the transition at 1725 cm^–1 to ν₃ of trans-HCNH, yielding excellent agreement. Supporting this identification, we assign a known contaminant peak at 886 cm^–1 to ν₅ of the same conformer. Our computations suggest that the peak observed at 3103 cm^–1, however, does not belong to any of the aforementioned species. To facilitate further investigation, we use structure and bonding arguments to narrow the range of possible candidates. Furthermore, these arguments lead us to tentatively put forth formaldazine [(H₂CN)₂] as a suggestion for further study, which we support with additional computations.

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Research Organization:: Univ. of Georgia, Athens, GA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0018412; SC0015512

OSTI ID:: 1468296

Alternate ID(s):: OSTI ID: 1415508

Journal Information:: Journal of Chemical Physics, Vol. 148, Issue 1; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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