Outline
DOI: 10.1039/d6cp03141b ISSN: 1463-9076
Quantum chemical studies of the infrared spectra of OCN − in water and icy matrices and their astrophysical implications
Rebecca Tomann, Partha P. Bera, Duncan V. Mifsud, Michel Nuevo, Xinchuan Huang, Scott A. Sandford, Martin Head-GordonHydrogen bonding and vibrational coupling strongly influence the OCN − asymmetric stretch in water and ice, supporting its assignment to the interstellar 4.62 µm 'XCN' feature without requiring an explicit counter ion.
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