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A four-dimensional compound-model morphed potential for the OC:HBr complex.

Luis A Rivera-Rivera¹, Robert R Lucchese, John W Bevan

¹Department of Chemistry, Texas A&M University, College Station, TX 77843-3255, USA.

Physical Chemistry Chemical Physics : PCCP

|May 25, 2010

Summary

This summary is machine-generated.

A new intermolecular potential energy surface for the OC:HBr dimer was created using spectroscopic data. This model reveals a global minimum with a well depth of 564 cm⁻¹, providing insights into molecular interactions.

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Area of Science:

Chemical Physics
Computational Chemistry
Spectroscopy

Background:

Understanding intermolecular forces is crucial for predicting molecular behavior.
Accurate potential energy surfaces (PES) are essential for molecular simulations and spectroscopic analysis.
Carbon monoxide-hydrogen bromide (OC:HBr) dimer interactions are not fully characterized.

Purpose of the Study:

To generate a parameterized, morphed intermolecular potential energy surface (PES) for the OC:HBr dimer.
To determine the global minimum geometry and well depth of the OC:HBr potential energy surface.
To compare the OC:HBr PES with that of OC:HCl and analyze differences in interaction energies.

Main Methods:

A compound-model morphed potential energy surface was generated for OC:HBr.
Experimental gas-phase spectroscopic data was used to fit the morphed potential.
The counterpoise method was employed to correct for basis set superposition error.

Main Results:

The global minimum was found for a linear (16)O(12)C-H(79)Br geometry with a well depth of 564(5) cm⁻¹ at R = 4.525(7) Å.
Two higher-energy linear isomers, (12)C(16)O-H(79)Br and (16)O(12)C-(79)BrH, were identified with well depths of 273(7) and 269(2) cm⁻¹, respectively.
The counterpoise method corrected basis set superposition error for OC:HCl but was undercorrected by 16(7)% for OC:HBr.

Conclusions:

A refined intermolecular potential energy surface for OC:HBr has been established.
The study highlights differences in morphing parameters and interaction energy contributions between OC:HBr and OC:HCl.
The effectiveness of the counterpoise correction method varies between these similar dimers.