Experimental and theoretical characterization of H(2)OOO(+)

Area of Science:

• Astrochemistry
• Physical Chemistry
• Quantum Chemistry

Background:

• Water and oxygen are fundamental molecules in various chemical processes.
• Understanding reaction intermediates is crucial for elucidating complex chemical pathways.
• The H2OOO+ cation is a proposed intermediate in water-oxygen chemistry.

Purpose of the Study:

• To synthesize and characterize the H2OOO+ cation.
• To investigate the structural and electronic properties of H2OOO+.
• To contribute to the understanding of water-oxygen chemistry.

Main Methods:

• Co-deposition of H2O/Ar and radio frequency discharged O2/Ar at cryogenic temperatures (4 K).
• Identification of the H2OOO+ cation using infrared (IR) spectroscopy.
• Quantum chemical calculations to determine the ground state and structure.

Main Results:

• Successful preparation and characterization of the H2OOO+ cation.
• Identification of four fundamental infrared absorptions corresponding to H2OOO+.
• Quantum chemical calculations predicted a doublet ground state.
• The calculated structure revealed a Cs-symmetric, hemi-bonded H2O-O2 configuration.

Conclusions:

• The H2OOO+ cation has been successfully synthesized and characterized.
• The experimental and computational data confirm the existence and structure of H2OOO+.
• This study provides valuable insights into water-oxygen chemistry and the properties of novel molecular ions.