Universität zu Köln

Csaszar, Attila G., Szidarovszky, Tamas ORCID: 0000-0003-0878-5212, Asvany, Oskar and Schlemmer, Stephan ORCID: 0000-0002-1421-7281 (2019). Fingerprints of microscopic superfluidity in HHen plus clusters. Mol. Phys., 117 (9-12). S. 1559 - 1584. ABINGDON: TAYLOR & FRANCIS LTD. ISSN 1362-3028

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Abstract

The structures and the vibrational dynamics of the complexes HHe are investigated experimentally (via mass spectrometry (MS)) and at high levels of electronic-structure theory. The MS measurements reveal interesting trends about the stability of the starting members of the HHe family. The computations establish that the basically linear, strongly bound, symmetric triatomic molecular ion He(H)He, with an equilibrium H-He distance of 0.925 angstrom and about 2/3 but at least 1/2 of the positive charge on H, is the molecular core of all of the complexes. Definitive quantum-chemical results are obtained for HHe and HHe, including the proton affinity of He (computed to be cm(-1) via the focal-point analysis (FPA) scheme), the FPA isomerisation energy between the two linear isomers of HHe ( cm(-1)), and the dissociation energy of the HHe HHe + He reaction, with an FPA estimate of cm(-1). The structural isomers of the He-solvated complexes are discussed up to n=18. A useful notation, [k-l-m]-HHe, is introduced to characterise qualitatively the three possible belts around the He-H-He core in HHe (), where l denotes the number of He atoms in the central belt and denote the number of He atoms in the top and bottom belts. Capping He atoms attached to the belts can be indicated by sub- and superscripts. Several possible indicators of microscopic superfluidity are investigated: He evaporation energies, rotational constants, and vibrational fundamentals. [GRAPHICS] .

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Csaszar, Attila G. UNSPECIFIED UNSPECIFIED UNSPECIFIED Szidarovszky, Tamas UNSPECIFIED orcid.org/0000-0003-0878-5212 UNSPECIFIED Asvany, Oskar UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-154018
DOI:	10.1080/00268976.2019.1585984
Journal or Publication Title:	Mol. Phys.
Volume:	117
Number:	9-12
Page Range:	S. 1559 - 1584
Date:	2019
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 PROTONATED HELIUM CLUSTERS; EXCITED ELECTRONIC STATES; POTENTIAL-ENERGY CURVE; PARA-HYDROGEN CLUSTERS; BASIS-SET CONVERGENCE; QUANTUM MONTE-CARLO; RARE-GAS CLUSTERS; MOLECULAR-IONS; INFRARED-SPECTROSCOPY; STRUCTURAL-PROPERTIES Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/15401