Universität zu Köln

Thorwirth, S., Lattanzi, V. and McCarthy, M. C. (2015). Phosphorus and silicon analogs of isocyanic acid: Microwave detection of HPCO and HNSiO. J. Mol. Spectrosc., 310. S. 119 - 126. SAN DIEGO: ACADEMIC PRESS INC ELSEVIER SCIENCE. ISSN 1096-083X

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Abstract

Phosphaketene, HPCO, and silaisocyanic acid, HNSiO, have been characterized in the gas phase for the first time, employing Fourier transform microwave spectroscopy. Besides the parent isotopic species, the rare isotopologs (HPCO)-C-13, (HNSiO)-Si-29, and (HNSiO)-Si-30 were also observed. The molecular parameters derived experimentally agree very well with results of new quantum-chemical calculations performed at the coupled-cluster level of theory. Other derivatives of HNCO, in which one atom is replaced with its third-row counterpart, or two atoms are replaced with their second-row counterparts, may be detectable using the same combined theoretical/experimental approach. Because both isocyanic acid, HNCO, and its sulfur variant HNCS are abundant in molecule-rich astronomical sources, HPCO and HNSiO are good candidates for future radio astronomical searches. (C) 2015 Elsevier Inc. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Thorwirth, S. UNSPECIFIED UNSPECIFIED UNSPECIFIED Lattanzi, V. UNSPECIFIED UNSPECIFIED UNSPECIFIED McCarthy, M. C. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-408036
DOI:	10.1016/j.jms.2014.12.019
Journal or Publication Title:	J. Mol. Spectrosc.
Volume:	310
Page Range:	S. 119 - 126
Date:	2015
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 CORRELATED MOLECULAR CALCULATIONS; NEUTRAL-NEUTRAL REACTIONS; GAUSSIAN-BASIS SETS; 2ND DERIVATIVES; MANY-BODY; ISOMERS; PERTURBATION; SPECTRA; CCSD(T); ISOMERIZATION Multiple languages Physics, Atomic, Molecular & Chemical; Spectroscopy Multiple languages
URI:	http://kups.ub.uni-koeln.de/id/eprint/40803