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Issue 5, 2019
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Origin band of the first photoionizing transition of hydrogen isocyanide

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Abstract

The photoelectron spectrum of the X1Σ+ → X+2Σ+ ionizing transition of hydrogen isocyanide (HNC) is measured for the first time at a fixed photon energy (13 eV). The assignment of the spectrum is supported by wave-packet calculations simulating the photoionization transition spectrum and using ab initio calculations of the potential energy surfaces for the three lowest electronic states of the cation. The photoelectron spectrum allows the retrieval of the fundamental of the CN stretching mode of the cationic ground state ([small nu, Greek, tilde]3 = 2260 ± 80 cm−1) and the adiabatic ionization energy of hydrogen isocyanide: IE(HNC) = 12.011 ± 0.010 eV, which is far below that of HCN (IE(HCN) = 13.607 eV). In light of this latter result, the thermodynamics of the HCN+/HNC+ isomers is discussed and a short summary of the values available in the literature is given.

Graphical abstract: Origin band of the first photoionizing transition of hydrogen isocyanide

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Publication details

The article was received on 19 Dec 2018, accepted on 09 Jan 2019 and first published on 10 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP07737A
Citation: Phys. Chem. Chem. Phys., 2019,21, 2337-2344

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    Origin band of the first photoionizing transition of hydrogen isocyanide

    B. Gans, G. A. Garcia, S. Boyé-Péronne, S. T. Pratt, J. Guillemin, A. Aguado, O. Roncero and J. Loison, Phys. Chem. Chem. Phys., 2019, 21, 2337
    DOI: 10.1039/C8CP07737A

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