Universität zu Köln

Zingsheim, Oliver, Martin-Drumel, Marie-Aline ORCID: 0000-0002-5460-4294, Thorwirth, Sven, Schlemmer, Stephan ORCID: 0000-0002-1421-7281, Gottlieb, Carl A., Gauss, Juergen and McCarthy, Michael C. (2017). Germanium Dicarbide: Evidence for a T-Shaped Ground State Structure. J. Phys. Chem. Lett., 8 (16). S. 3776 - 3782. WASHINGTON: AMER CHEMICAL SOC. ISSN 1948-7185

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Abstract

The equilibrium structure of germanium dicarbide GeC2 has been an open question since the late 1950s. Although most high-level quantum calculations predict an L-shaped geometry, a T-shaped or even a linear geometry cannot be ruled out because of the very flat potential energy surface. By recording the rotational spectrum of this dicarbide using sensitive microwave and millimeter techniques, we unambiguously establish that GeC2 adopts a vibrationally averaged T-shaped structure in its ground state. From analysis of 14 isotopologues, a precise r(0) structure has been derived, yielding a Ge-C bond length of 1.952(1) angstrom and an apex angle of 38.7(2)degrees.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Zingsheim, Oliver UNSPECIFIED UNSPECIFIED UNSPECIFIED Martin-Drumel, Marie-Aline UNSPECIFIED orcid.org/0000-0002-5460-4294 UNSPECIFIED Thorwirth, Sven UNSPECIFIED UNSPECIFIED UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED Gottlieb, Carl A. UNSPECIFIED UNSPECIFIED UNSPECIFIED Gauss, Juergen UNSPECIFIED UNSPECIFIED UNSPECIFIED McCarthy, Michael C. UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-221698
DOI:	10.1021/acs.jpclett.7b01544
Journal or Publication Title:	J. Phys. Chem. Lett.
Volume:	8
Number:	16
Page Range:	S. 3776 - 3782
Date:	2017
Publisher:	AMER CHEMICAL SOC
Place of Publication:	WASHINGTON
ISSN:	1948-7185
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 ROTATIONAL SPECTRUM; CLUSTERS; MICROCLUSTERS; TRANSITION; EXCITATION; IRC+10216; MOLECULES; VIBRATION; GEOMETRY; CCSD(T) Multiple languages Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/22169