Universität zu Köln

Asvany, Oskar, Schlemmer, Stephan ORCID: 0000-0002-1421-7281, Szidarovszky, Tamas ORCID: 0000-0003-0878-5212 and Csaszar, Attila G. (2019). Infrared Signatures of the HHen+ and DHen+ (n=3-6) Complexes. J. Phys. Chem. Lett., 10 (18). S. 5325 - 5336. WASHINGTON: AMER CHEMICAL SOC. ISSN 1948-7185

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Abstract

Combination of a cryogenic ion-trap machine, operated at 4.7 K, with the free-electron-laser FELIX allows the first experimental characterization of the unusually bright antisymmetric stretch (nu(3)) and pi-bending (nu(2)) fundamentals of the He-X+-He (X = H, D) chromophore of the in situ prepared HHen+ and DHen+ (n = 3-6) complexes. The band origins obtained are fully supported by first-principles quantum-chemical computations, performed at the MP2, the CCSD(T), and occasionally the CCSDTQ levels employing extended basis sets. Both the experiments and the computations are consistent with structures for the species with n = 3 and 6 being of T-shaped C-2 nu and of D-4h symmetry, respectively, while the species with n = 4 are suggested to exhibit interesting dynamical phenomena related to large-amplitude motions.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Asvany, Oskar UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED Szidarovszky, Tamas UNSPECIFIED orcid.org/0000-0003-0878-5212 UNSPECIFIED Csaszar, Attila G. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-141140
DOI:	10.1021/acs.jpclett.9b01911
Journal or Publication Title:	J. Phys. Chem. Lett.
Volume:	10
Number:	18
Page Range:	S. 5325 - 5336
Date:	2019
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1948-7185
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 HELIUM CLUSTERS; MOLECULAR ION; SOLID ARGON; NOBLE-GAS; SPECTROSCOPY; HYDROGEN; SPECTRA; ATOMS; SUPERFLUIDITY; (HEH+)-HE-4 Multiple languages Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/14114