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Three-dimensional ab initio potential energy surface for H-CO(X̃(2)A').

Lei Song1, Ad van der Avoird, Gerrit C Groenenboom

  • 1Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.

The Journal of Physical Chemistry. A
|April 20, 2013
PubMed
Summary

We developed a new potential energy surface for the H-CO complex, crucial for understanding chemical reactions. This accurate model aids in predicting vibrational frequencies and collision cross-sections for the HCO molecule.

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Published on: October 12, 2019

Area of Science:

  • Physical Chemistry
  • Quantum Chemistry
  • Chemical Physics

Background:

  • Accurate potential energy surfaces are essential for understanding molecular interactions and reaction dynamics.
  • The H-CO complex is a key system for studying fundamental chemical processes.

Purpose of the Study:

  • To develop a high-accuracy ab initio potential energy surface for the H-CO(X̃(2)A') complex.
  • To accurately represent long-range interactions and incorporate variations in the CO bond length.
  • To enable reliable calculations of molecular properties and collision dynamics.

Main Methods:

  • Calculations employed the spin-unrestricted open-shell single and double excitation coupled cluster method with perturbative triples [RHF-UCCSD(T)].
  • Extrapolation to the complete basis set limit was performed using three doubly augmented correlation-consistent basis sets.
  • An analytic fit of the potential was achieved using over 4400 data points, combining inverse power dependence for long-range interactions and the reproducing kernel Hilbert space (RKHS) method for shorter distances.

Main Results:

  • The developed potential energy surface accurately reproduces vibrational frequencies and rotational constants of the HCO molecule, showing excellent agreement with experimental data.
  • The calculated dissociation energy (D0 = 0.623 eV) for HCO into H + CO aligns well with experimental values.
  • Preliminary two-dimensional calculations of rotationally inelastic H-CO collision cross-sections demonstrate good agreement with existing 2D results.

Conclusions:

  • The new ab initio potential for the H-CO complex provides a reliable description of the system's energetics and dynamics.
  • The potential facilitates accurate predictions of spectroscopic properties and collision cross-sections for HCO.
  • This work advances the understanding of H-CO interactions and their role in chemical reactions.