Login / Signup

Blurring out hydrogen: The dynamical structure of teflic acid.

S HerbersDaniel A ObenchainPeter KrausD WachsmuthJ-U Grabow
Published in: The Journal of chemical physics (2018)
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.
Keyphrases
  • molecular dynamics
  • molecular dynamics simulations
  • density functional theory
  • mass spectrometry
  • machine learning
  • single molecule
  • data analysis
  • quantum dots