Descendant of the X-ogen carrier and a 'mass of 69': infrared action spectroscopic detection of HC3O+ and HC3S+. (17th October 2020)

• Record Type: Journal Article
• Authors: Thorwirth, Sven; Harding, Michael E.; Asvany, Oskar; Brünken, Sandra; Jusko, Pavol; Lee, Kin Long Kelvin; Salomon, Thomas; McCarthy, Michael C.; Schlemmer, Stephan
• Is Part Of: Molecular physics. Volume 118:Number 19/20(2020)
• Publication Date: 2020-10-17
• Subjects: Ion traps -- action spectroscopy -- vibrational spectroscopy -- HC3O+ -- HC3S+; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1776409
• Languages: English
• ISSNs: 0026-8976

Abstract

ABSTRACT: The carbon chain ions HC 3 O + and HC 3 S + – longer variants of the famous 'X-ogen' line carrier HCO + – have been observed for the first time using two cryogenic 22-pole ion trap apparatus (FELion, Coltrap) and two different light sources: the Free Electron Laser for Infrared eXperiments (FELIX), which was operated between 460 and 2500 cm − 1, and an optical parametric oscillator operating near 3200 cm − 1 ; signals from both experiments were detected by infrared predissociation action spectroscopy. The majority of vibrational fundamentals were observed for both ions and their wavenumbers compare very favourably with results from high-level anharmonic force field calculations performed here at the coupled-cluster singles and doubles level augmented by a perturbative treatment of triple excitations, CCSD(T). As the action scheme employed here probes the Ne-tagged weakly bound variants, Ne–HC 3 O + and Ne–HC 3 S +, corresponding calculations of these systems were also performed. Differences in the structures and molecular force fields between the bare ions and their Ne-tagged complexes are found to be very small. GRAPHICAL ABSTRACT: