Infrared spectrum of the Ar-NH2+ ionic complex

O. Dopfer, S. A. Nizkorodov, R. V. Olkhov, J. P. Maier, K. Harada

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Rotationally resolved infrared spectra of the ν1 and ν3 N-H stretching vibrations of the Ar-NH2+ radical ionic complex have been observed by means of photodissociation spectroscopy. The analysis of the rotational structure shows that the complex has a 3Σ- ground electronic state with a linear or quasi-linear proton-bound structure Ar-H-N-H+ characterized by an intermolecular center of mass separation of 3.085 Å. The origins of the ν1 and ν3 bands were determined as 2803.65(2) and 3287.36(2) cm-1, and the frequency of the intermolecular stretch vibration, νs, as 170.4(6) cm-1. Ab initio calculations performed at the UMP2 level of theory confirm that the quasi-linearity and the diradical character of NH2+ in its electronic ground state are not changed upon Ar complexation. The calculated properties of the intermolecular bond of the complex (De = 1773 cm-1, RAr-H ∼ 2.01 Å, νs ∼ 185 cm-1) and the predicted complexation induced frequency shifts for ν1 and ν3 are in good agreement with the experimental results.

Original languageEnglish
Pages (from-to)10017-10024
Number of pages8
JournalJournal of Physical Chemistry A
Issue number49
Publication statusPublished - Dec 3 1998
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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