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The OH radical-H2O molecular interaction potential.
Shiyu Du1, Joseph S Francisco, Gregory K Schenter
1Department of Chemistry, Purdue University, West Lafayette, Indiana 47907-1393, USA.
The Journal of Chemical Physics
|June 21, 2006
Summary
Researchers developed a new potential model for hydroxyl radical (OH) and water interactions. This model accurately describes both ground and excited states, crucial for atmospheric chemistry.
Area of Science:
- Atmospheric Chemistry
- Quantum Chemistry
- Computational Chemistry
Background:
- The hydroxyl radical (OH) is a key atmospheric oxidant due to its high reactivity.
- Understanding OH interactions with water is vital for atmospheric modeling.
- The H(2)O.OH complex exhibits a low-lying excited state impacting OH radical behavior.
Purpose of the Study:
- Develop a novel analytical functional form for the OH-water interaction potential.
- Accurately model the OH radical's interaction with H(2)O in both ground and excited states.
- Provide a benchmark for theoretical studies of (H(2)O)nOH clusters.
Main Methods:
- Fitting an analytical functional form to high-level ab initio data.
- Performing potential energy surface scans using CCSD(T)/aug-cc-pVTZ.
- Developing a tensor polarizability generalization of a Thole-type potential for the OH radical.
Main Results:
- A new analytical potential functional form for OH-H(2)O interactions was developed.
- The potential effectively describes interactions for both ground and excited electronic states of the complex.
- Stationary points of (H(2)O)nOH clusters were identified, serving as benchmarks.
Conclusions:
- The developed potential provides an accurate description of OH-water interactions, including excited states.
- This model is crucial for understanding the role of the OH radical in atmospheric processes.
- The study offers a valuable tool for future research on water-OH clusters.