Universität zu Köln

Thorwirth, Sven ORCID: 0000-0001-8200-6710, Harding, Michael E., Asvany, Oskar, Bruenken, Sandra, Jusko, Pavol, Lee, Kin Long Kelvin ORCID: 0000-0002-1903-9242, Salomon, Thomas, McCarthy, Michael C. and Schlemmer, Stephan ORCID: 0000-0002-1421-7281 (2020). Descendant of the X-ogen carrier and a 'mass of 69': infrared action spectroscopic detection of HC3O+ and HC3S+. Mol. Phys., 118 (19-20). ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1362-3028

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Abstract

The carbon chain ions HC3O+ and HC3S+ - 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-HC3O+ and Ne-HC3S+, 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. [GRAPHICS] .

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Thorwirth, Sven UNSPECIFIED orcid.org/0000-0001-8200-6710 UNSPECIFIED Harding, Michael E. UNSPECIFIED UNSPECIFIED UNSPECIFIED Asvany, Oskar UNSPECIFIED UNSPECIFIED UNSPECIFIED Bruenken, Sandra UNSPECIFIED UNSPECIFIED UNSPECIFIED Jusko, Pavol UNSPECIFIED UNSPECIFIED UNSPECIFIED Lee, Kin Long Kelvin UNSPECIFIED orcid.org/0000-0002-1903-9242 UNSPECIFIED Salomon, Thomas UNSPECIFIED UNSPECIFIED UNSPECIFIED McCarthy, Michael C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-330050
DOI:	10.1080/00268976.2020.1776409
Journal or Publication Title:	Mol. Phys.
Volume:	118
Number:	19-20
Date:	2020
Publisher:	TAYLOR & FRANCIS LTD
Place of Publication:	ABINGDON
ISSN:	1362-3028
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics I
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; VIBRATIONAL PREDISSOCIATION; ROTATIONAL SPECTRUM; THIOACYLIUM IONS; ATOMS ALUMINUM; MANY-BODY; GAS-PHASE; AB-INITIO; CCSD(T) Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/33005