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Ab initio and analytic intermolecular potentials for Ar-CH(3)OH.

Uros Tasić1, Yuri Alexeev, Grigoriy Vayner

  • 1Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA.

Physical Chemistry Chemical Physics : PCCP
|October 19, 2006
PubMed
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This summary is machine-generated.

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This study characterizes the Ar-CH(3)OH intermolecular potential energy surface using ab initio calculations. An analytic potential was derived, identifying three van der Waals minima, with the global minimum structure agreeing well with experimental data.

Area of Science:

  • Computational Chemistry
  • Physical Chemistry
  • Molecular Interactions

Background:

  • Understanding intermolecular forces is crucial for predicting molecular behavior in various environments.
  • The argon-methanol (Ar-CH(3)OH) system serves as a model for studying interactions involving small organic molecules and noble gases.
  • Accurate potential energy surfaces (PES) are essential for simulating and interpreting experimental observations of molecular collisions and complexes.

Purpose of the Study:

  • To compute and characterize the intermolecular potential energy surface (PES) for the argon-methanol (Ar-CH(3)OH) system.
  • To develop an analytic function for the Ar-CH(3)OH PES suitable for further theoretical investigations.
  • To identify and analyze the van der Waals minima on the PES and compare them with existing experimental data.

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Main Methods:

  • Ab initio calculations at the Coupled Cluster Singles Doubles with Perturbative Triples (CCSD(T))/aug-cc-pVTZ level of theory were employed.
  • Potential energy curves were computed for various Ar + CH(3)OH orientations to construct the intermolecular PES.
  • An analytic function was derived by fitting the calculated potential energy curves, incorporating two-body potentials and Buckingham potentials.

Main Results:

  • Three distinct van der Waals minima were identified on the Ar-CH(3)OH intermolecular PES.
  • The global minimum structure, found to be T-shaped with the hydroxyl hydrogen atom syn to Ar, shows good agreement with experimental findings.
  • The derived analytic potential accurately reproduces the ab initio structures and well depths of the identified minima, with the global minimum well depth of 0.72 kcal mol(-1) at the complete basis set limit.

Conclusions:

  • The developed analytic Ar-CH(3)OH intermolecular potential energy surface provides a reliable description of the system's interactions.
  • The identified global minimum structure is consistent with experimental observations, validating the computational approach.
  • This potential can be combined with surface potentials to model collisions between argon and hydroxyl-terminated self-assembled monolayers (HO-SAMs).