Universität zu Köln

Asvany, Oskar, Schlemmer, Stephan, van der Avoird, Ad, Szidarovszky, Tamas and Csaszar, Attila G. (2021). Vibrational spectroscopy of H2He+ and D2He+. J. Mol. Spectrosc., 377. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

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Abstract

Vibrational modes of the relatively strongly bound H2He+ molecular ion and its deuterated congener D2He+ are investigated by low-resolution multi-photon photodissociation spectroscopy, using a combination of a 4 K cryogenic ion-trap machine and the free-electron-laser FELIX. The band origins obtained are fully explained by accurate variational calculations of the rovibrational states of H2He+ and D2He+ based on the three-dimensional potential energy surface of Koner et al. (2019). Results from second-order vibrational perturbation theory, based on a linear H-H-He equilibrium structure, agree well with those of the variational calculations for energies up to about 1300 cm(-1). This suggests that H2He+ and D2He+ may either be considered as linear triatomic molecules with a degenerate bending mode, or as Van der Waals complexes with a strongly hindered rotation of He around the Hthorn 2 and Dthorn 2 subunits. The variational calculations show that in states close to the dissociation limits, 1794 and 1852 cm(-1) for para- and ortho-H2He+, respectively, the angular internal motion becomes delocalized. The low-resolution experiments corroborate the linear structure of the ions and identify the bright IR-active HH-stretch fundamental in H2He+ at about 1840 cm(-1) and the DD-stretch fundamental in D2He+ at about 1309 cm(-1), both with an uncertainty of 0.5%, in good agreement with the calculations. The experiments also confirm the Hthorn 2 -He bend and stretch fundamentals calculated at 632 and 732 cm(-1) and the Dthorn 2 -He bend and stretch fundamentals at 473 and 641 cm(-1), respectively. (C) 2021 Elsevier Inc. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Asvany, Oskar UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED UNSPECIFIED UNSPECIFIED van der Avoird, Ad UNSPECIFIED UNSPECIFIED UNSPECIFIED Szidarovszky, Tamas UNSPECIFIED UNSPECIFIED UNSPECIFIED Csaszar, Attila G. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-586337
DOI:	10.1016/j.jms.2021.111423
Journal or Publication Title:	J. Mol. Spectrosc.
Volume:	377
Date:	2021
Publisher:	ACADEMIC PRESS INC ELSEVIER SCIENCE
Place of Publication:	SAN DIEGO
ISSN:	1096-083X
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language POTENTIAL-ENERGY SURFACE; MICROWAVE; HYDROGEN; TEMPERATURE; MOLECULES; SPECTRUM; ATOMS Multiple languages Physics, Atomic, Molecular & Chemical; Spectroscopy Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/58633