Details
| Originalsprache | Englisch |
|---|---|
| Aufsatznummer | 194307 |
| Seitenumfang | 5 |
| Fachzeitschrift | Journal of Chemical Physics |
| Jahrgang | 148 |
| Ausgabenummer | 19 |
| Publikationsstatus | Veröffentlicht - 21 Mai 2018 |
Abstract
The microwave spectra of 10 teflic acid isotopologues were recorded in the frequency range of 3-25 GHz using supersonic jet-expansion Fourier transform microwave spectroscopy. Despite being asymmetric in its equilibrium structure, the delocalization of the hydrogen atom leads to a symmetric top vibrational ground state structure. In this work, we present the zero point structure obtained from the experimental rotational constants and an approach to determine the semi-experimental equilibrium structure aided by ab initio data. The Te-O bond length determined in the equilibrium structure is accurate to the picometer and can be used as a benchmark for computational methods treating relativistic effects.
ASJC Scopus Sachgebiete
- Physik und Astronomie (insg.)
- Allgemeine Physik und Astronomie
- Chemie (insg.)
- Physikalische und Theoretische Chemie
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in: Journal of Chemical Physics, Jahrgang 148, Nr. 19, 194307, 21.05.2018.
Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review
}
TY - JOUR
T1 - Blurring out hydrogen
T2 - The dynamical structure of teflic acid
AU - Herbers, S.
AU - Obenchain, D. A.
AU - Kraus, P.
AU - Wachsmuth, D.
AU - Grabow, J. U.
N1 - Funding Information: We want to acknowledge the financial support of the Land Niedersachsen, the Deutsche Forschungsgemeinschaft (DFG), and the Alexander von Humboldt foundation (AvH) and the support of the cluster system team at the Leibniz University IT services (LUIS) of Hannover, Germany in the course of this work. P.K. would like to thank Dr. F. R. Clemente of Gaussian, Inc., for his help with DKH2 calculations. Publisher Copyright: © 2018 Author(s). Copyright: Copyright 2018 Elsevier B.V., All rights reserved.
PY - 2018/5/21
Y1 - 2018/5/21
N2 - The microwave spectra of 10 teflic acid isotopologues were recorded in the frequency range of 3-25 GHz using supersonic jet-expansion Fourier transform microwave spectroscopy. Despite being asymmetric in its equilibrium structure, the delocalization of the hydrogen atom leads to a symmetric top vibrational ground state structure. In this work, we present the zero point structure obtained from the experimental rotational constants and an approach to determine the semi-experimental equilibrium structure aided by ab initio data. The Te-O bond length determined in the equilibrium structure is accurate to the picometer and can be used as a benchmark for computational methods treating relativistic effects.
AB - The microwave spectra of 10 teflic acid isotopologues were recorded in the frequency range of 3-25 GHz using supersonic jet-expansion Fourier transform microwave spectroscopy. Despite being asymmetric in its equilibrium structure, the delocalization of the hydrogen atom leads to a symmetric top vibrational ground state structure. In this work, we present the zero point structure obtained from the experimental rotational constants and an approach to determine the semi-experimental equilibrium structure aided by ab initio data. The Te-O bond length determined in the equilibrium structure is accurate to the picometer and can be used as a benchmark for computational methods treating relativistic effects.
UR - http://www.scopus.com/inward/record.url?scp=85047554248&partnerID=8YFLogxK
U2 - 10.1063/1.5027487
DO - 10.1063/1.5027487
M3 - Article
C2 - 30307200
AN - SCOPUS:85047554248
VL - 148
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 19
M1 - 194307
ER -