Universität zu Köln

Lattanzi, Valerio, Thaddeus, Patrick, McCarthy, Michael C. and Thorwirth, Sven ORCID: 0000-0001-8200-6710 (2010). Laboratory detection of protonated SO2 in two isomeric forms. J. Chem. Phys., 133 (19). MELVILLE: AMER INST PHYSICS. ISSN 0021-9606

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Abstract

By means of Fabry-Perot Fourier transform microwave spectroscopy, the rotational spectrum of protonated sulfur dioxide in two distinct isomeric forms, a cis- and a trans-geometry, is reported. The search for both isomers was based on theoretical structures obtained at the CCSD(T)/cc-pwCVQZ level of theory corrected for zero-point vibrational effects. At a similarly high level of theory, the cis-isomer is calculated to be the global minimum on the potential energy surface, but the trans-isomer is predicted to lie only a few kcal/mol higher in energy. A total of seven lines, including a- and b-type transitions, has been observed for both isomers, and precise rotational constants have been derived. Because sulfur dioxide, SO2, is a widespread and very abundant astronomical species, and because it possesses a large proton affinity, HOSO+ is an excellent candidate for radioastronomical detection. (C) 2010 American Institute of Physics. [doi:10.1063/1.3491510]

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Lattanzi, Valerio UNSPECIFIED UNSPECIFIED UNSPECIFIED Thaddeus, Patrick UNSPECIFIED UNSPECIFIED UNSPECIFIED McCarthy, Michael C. UNSPECIFIED UNSPECIFIED UNSPECIFIED Thorwirth, Sven UNSPECIFIED orcid.org/0000-0001-8200-6710 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-492297
DOI:	10.1063/1.3491510
Journal or Publication Title:	J. Chem. Phys.
Volume:	133
Number:	19
Date:	2010
Publisher:	AMER INST PHYSICS
Place of Publication:	MELVILLE
ISSN:	0021-9606
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language FOURIER-TRANSFORM SPECTROSCOPY; CORRELATED MOLECULAR CALCULATIONS; MICROWAVE-RADIOFREQUENCY RANGE; DOUBLE-RESONANCE SPECTROSCOPY; GAS-PHASE BASICITIES; GAUSSIAN-BASIS SETS; SULFUR-DIOXIDE; MILLIMETER-WAVE; LINE SURVEY; 2ND DERIVATIVES Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/49229