Vibrational Predissociation Spectra of C 2 N - and C 3 N - : Bending and Stretching Vibrations.

Autor: Dahlmann F; Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstraße 25, 6020, Innsbruck, Austria., Dinu DF; Department of General, Inorganic and Theoretical Chemistry, Universität Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria., Jusko P; Max Planck Institute for Extraterrestrial Physics, Gießenbachstraße 1, 85748, Garching, Germany., Lochmann C; Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstraße 25, 6020, Innsbruck, Austria., Gstir T; Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstraße 25, 6020, Innsbruck, Austria., Marimuthu AN; Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7, 6525ED, Nijmegen, the, Netherlands., Liedl KR; Department of General, Inorganic and Theoretical Chemistry, Universität Innsbruck, Innrain 80/82, 6020, Innsbruck, Austria., Brünken S; Radboud University, Institute for Molecules and Materials, FELIX Laboratory, Toernooiveld 7, 6525ED, Nijmegen, the, Netherlands., Wester R; Institut für Ionenphysik und Angewandte Physik, Universität Innsbruck, Technikerstraße 25, 6020, Innsbruck, Austria.
Jazyk: angličtina
Zdroj: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2023 Aug 01; Vol. 24 (15), pp. e202300262. Date of Electronic Publication: 2023 Jul 06.
DOI: 10.1002/cphc.202300262
Abstrakt: We present infrared predissociation spectra of C 2 N - (H 2 ) and C  3 N - (H 2 ) in the 300-1850 cm -1 range. Measurements were performed using the FELion cryogenic ion trap end user station at the Free Electron Lasers for Infrared eXperiments (FELIX) laboratory. For C 2 N - (H 2 ), we detected the CCN bending and CC-N stretching vibrations. For the C 3 N - (H 2 ) system, we detected the CCN bending, the CC-CN stretching, and multiple overtones and/or combination bands. The assignment and interpretation of the presented experimental spectra is validated by calculations of anharmonic spectra within the vibrational configuration interaction (VCI) approach, based on potential energy surfaces calculated at explicitly correlated coupled cluster theory (CCSD(T)-F12/cc-pVTZ-F12). The H 2 tag acts as an innocent spectator, not significantly affecting the C 2,3 N - bending and stretching mode positions. The recorded infrared predissociation spectra can thus be used as a proxy for the vibrational spectra of the bare anions.
(© 2023 The Authors. ChemPhysChem published by Wiley-VCH GmbH.)
Databáze: MEDLINE
Externí odkaz: