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12:11
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Ab initio and analytical intermolecular potential for ClO-H2O.
Shiyu Du1, Joseph S Francisco, Gregory K Schenter
1Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393, USA.
The Journal of Chemical Physics
|March 27, 2007
Summary
The ClO radical is crucial for atmospheric ozone removal. This study models the ClO.H2O complex, revealing key interactions in both ground and excited states for atmospheric chemistry.
Area of Science:
- Atmospheric Chemistry
- Quantum Chemistry
- Chemical Physics
Background:
- The chlorine monoxide (ClO) free radical is significant in atmospheric ozone depletion processes.
- Understanding the ClO.H2O complex is vital due to the potential impact of its excited states on atmospheric chemical behavior.
Purpose of the Study:
- To investigate the potential energy surface of the ClO.H2O complex using high-level ab initio methods.
- To characterize both the ground and first excited states of the ClO.H2O complex.
- To develop analytical potentials for modeling the complex's interactions.
Main Methods:
- High-level ab initio calculations, specifically CCSD(T)/aug-cc-pVTZ, were employed for the potential energy surface scan.
- Analytical potentials were constructed using a Thole-type model, incorporating anisotropic atomic polarizabilities.
- Fixed geometries for ClO and H2O units were used in the analytical potential development.
Main Results:
- A comprehensive potential energy surface scan was performed for the ClO.H2O system.
- The study successfully recovered the two minima of the ClO.H2O complex using the developed analytical potential.
- The research provides insights into the interactions of ClO with water, considering both electronic states.
Conclusions:
- The developed analytical potentials accurately represent the ClO.H2O complex, including its minima.
- This work enhances the understanding of ClO radical behavior in atmospheric chemistry, particularly concerning its interactions with water.
- The findings are crucial for accurate atmospheric modeling of ozone removal processes.
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