Universität zu Köln

Spieler, Steffen, Dinu, Dennis F., Jusko, Pavol, Bastian, Bjoern, Simpson, Malcolm, Podewitz, Maren ORCID: 0000-0001-7256-1219, Liedl, Klaus R., Schlemmer, Stephan ORCID: 0000-0002-1421-7281, Brunken, Sandra ORCID: 0000-0001-7175-4828 and Wester, Roland ORCID: 0000-0001-7935-6066 (2018). Low frequency vibrational anharmonicity and nuclear spin effects of Cl-(H-2) and Cl-(D-2). J. Chem. Phys., 149 (17). MELVILLE: AMER INST PHYSICS. ISSN 1089-7690

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Abstract

Low frequency combination bands of Cl-35(-)(H-2) and Cl-35(-)(D-2) have been measured in the region between 600 and 1100 cm 1 by infrared predissociation spectroscopy in a cryogenic 22-pole ion trap using a free electron laser at the FELIX Laboratory as a tunable light source. The Cl-35(-)(H-2) (Cl-35(-)(D-2)) spectrum contains three bands at 773 cm(-1) (620 cm(-1)), 889 cm(-1) (692 cm(-1)), and 978 cm(-1) (750 cm(-1)) with decreasing intensity toward higher photon energies. Comparison of the experimentally determined transition frequencies with anharmonic vibrational self-consistent field and vibrational configuration interaction calculations suggests the assignment of the combination bands v(1) + v(2), 2v(1) + v(2), and 3v(1) + v(2) for Cl-35(-)(H-2) and 2v(1) + v(2), 3v(1) + v(2), and 4v(1) + v(2) for Cl-35(-)(D-2), where v(1) is the Cl-35(-) ... H-2 stretching fundamental and v(2) is the Cl-(H-2) bend. The observed asymmetric temperature dependent line shape of the v(1) + v(2) transition can be modeled by a series of Sigma(+)-Pi ro-vibrational transitions, when substantially decreasing the rotational constant in the vibrationally excited state by 35%. The spectrum of Cl-35(-)(D-2) shows a splitting of 7 cm(-1) for the strongest band which can be attributed to the tunneling of the ortho/para states of D-2. (c) 2018 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Spieler, Steffen UNSPECIFIED UNSPECIFIED UNSPECIFIED Dinu, Dennis F. UNSPECIFIED UNSPECIFIED UNSPECIFIED Jusko, Pavol UNSPECIFIED UNSPECIFIED UNSPECIFIED Bastian, Bjoern UNSPECIFIED UNSPECIFIED UNSPECIFIED Simpson, Malcolm UNSPECIFIED UNSPECIFIED UNSPECIFIED Podewitz, Maren UNSPECIFIED orcid.org/0000-0001-7256-1219 UNSPECIFIED Liedl, Klaus R. UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED Brunken, Sandra UNSPECIFIED orcid.org/0000-0001-7175-4828 UNSPECIFIED Wester, Roland UNSPECIFIED orcid.org/0000-0001-7935-6066 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-165954
DOI:	10.1063/1.5049680
Journal or Publication Title:	J. Chem. Phys.
Volume:	149
Number:	17
Date:	2018
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	1089-7690
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 INITIO POTENTIAL-ENERGY; INFRARED-SPECTRA; ANION COMPLEXES; EFFICIENT CALCULATION; SPECTROSCOPY; SURFACES; DYNAMICS Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/16595