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Blurring out hydrogen: The dynamical structure of teflic acid
S Herbers1, D A Obenchain1, P Kraus1
1Institut für Physikalische Chemie und Elektrochemie, Leibniz Universität Hannover, Hannover 30167, Germany.
The Journal of Chemical Physics
|October 12, 2018
Summary
Researchers studied 10 isotopologues of teflic acid using microwave spectroscopy. They determined its precise equilibrium structure and Te-O bond length, providing a benchmark for computational chemistry.
Area of Science:
- Chemical Physics
- Molecular Spectroscopy
- Computational Chemistry
Background:
- Teflic acid exhibits an asymmetric equilibrium structure.
- Hydrogen atom delocalization influences its ground state structure.
- Accurate structural data is crucial for benchmarking computational methods.
Purpose of the Study:
- To determine the zero-point and semi-experimental equilibrium structures of teflic acid isotopologues.
- To accurately measure the Te-O bond length.
- To provide benchmark data for computational chemistry, especially for relativistic effects.
Main Methods:
- Supersonic jet-expansion Fourier transform microwave spectroscopy was used to record spectra.
- Microwave spectra of 10 teflic acid isotopologues were analyzed.
- Ab initio calculations aided in determining the semi-experimental equilibrium structure.
Main Results:
- The vibrational ground state structure was found to be a symmetric top due to hydrogen delocalization.
- Experimental rotational constants were used to derive the zero-point structure.
- The Te-O bond length was determined with picometer accuracy.
Conclusions:
- The study presents accurate structural parameters for teflic acid.
- The determined Te-O bond length serves as a benchmark for computational methods.
- Relativistic effects in computational chemistry can be validated using this data.
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