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Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules.

Benjamin Ziegler1, Guntram Rauhut1

  • 1Institute for Theoretical Chemistry , University of Stuttgart , Pfaffenwaldring 55 , 70569 Stuttgart , Germany.

Journal of Chemical Theory and Computation
|June 28, 2019
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Summary
This summary is machine-generated.

Localized CH-stretching normal coordinates improve vibrational structure calculations for small molecules. This study compares their performance against canonical coordinates in potential energy surface expansions and vibrational configuration interaction (VCI) calculations.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Molecular Spectroscopy

Background:

  • Accurate vibrational structure calculations are crucial for understanding molecular properties.
  • Traditional canonical normal coordinates can be computationally intensive for complex systems.
  • Localized coordinates offer potential for improved efficiency and accuracy.

Purpose of the Study:

  • To investigate the impact of localized CH-stretching normal coordinates versus canonical normal coordinates.
  • To evaluate their performance in vibrational structure calculations for small molecules (up to 8 atoms).
  • To assess effects on potential energy surface (PES) expansions and vibrational configuration interaction (VCI) calculations.

Main Methods:

  • Utilized an n-mode expansion of the multidimensional potential energy surface.
  • Performed vibrational configuration interaction (VCI) calculations.
  • Studied the (pre)screening of coupling terms in the PES expansion.
  • Analyzed computational demands of VCI calculations.
  • Measured approximations by deviations in VCI frequencies compared to experimental data.

Main Results:

  • Localized CH-stretching normal coordinates demonstrated a significant impact on calculation performance.
  • The choice of coordinates affected the efficiency of coupling term screening in the PES.
  • VCI calculation demands were influenced by the coordinate system used.
  • Deviations in calculated frequencies provided a direct measure of approximation effects.

Conclusions:

  • Localized normal coordinates offer advantages for accurate vibrational structure calculations.
  • The findings provide insights into optimizing computational strategies for molecular spectroscopy.
  • This approach facilitates more efficient and precise prediction of molecular vibrational frequencies.