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Ab initio and analytic intermolecular potentials for Ar-CF4.

Grigoriy Vayner1, Yuri Alexeev, Jiangping Wang

  • 1Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington 99352, USA.

The Journal of Physical Chemistry. A
|March 3, 2006
PubMed
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Ab initio calculations reveal the intermolecular potential between Argon (Ar) and Carbon Tetrafluoride (CF4). Basis set size and basis set superposition error (BSSE) significantly impact the Ar-CF4 potential energy calculations.

Area of Science:

  • Computational Chemistry
  • Intermolecular Forces
  • Quantum Chemistry

Background:

  • Understanding intermolecular potentials is crucial for predicting gas properties and molecular interactions.
  • Accurate potential energy surfaces guide simulations of chemical processes and material properties.

Purpose of the Study:

  • To characterize the Argon (Ar) + Carbon Tetrafluoride (CF4) intermolecular potential using high-level ab initio calculations.
  • To investigate the influence of basis set size and basis set superposition error (BSSE) on the potential energy surface.
  • To develop accurate analytic potential energy functions for the Ar-CF4 system.

Main Methods:

  • Coupled-cluster with singles, doubles, and perturbative triples (CCSD(T)) calculations were employed.
  • Augmented correlation-consistent polarized valence triple-zeta (aug-cc-pVTZ) basis sets were used, with and without BSSE corrections.

Related Experiment Videos

  • Extrapolation to the complete basis set (CBS) limit was performed.
  • Second-order Møller-Plesset perturbation theory (MP2) was used for comparison.
  • Analytic potential energy functions were fitted to the ab initio data.

    • Main Results:

    • Both basis set size and BSSE significantly affect the Ar-CF4 intermolecular potential.
    • CCSD(T)/aug-cc-pVTZ calculations with BSSE correction provide a good approximation of the BSSE-corrected potential at the CBS limit.
    • MP2 calculations show excellent agreement with CCSD(T) results.
    • Two model analytic potential energy functions were developed, yielding excellent fits to the ab initio potentials.

    Conclusions:

    • High-level ab initio methods, particularly CCSD(T) with appropriate basis sets and BSSE corrections, are essential for accurately describing the Ar-CF4 intermolecular potential.
    • The developed analytic potential functions can be used in further simulations and theoretical studies.
    • MP2 calculations offer a computationally efficient alternative for approximating the Ar-CF4 potential.