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Published on: January 19, 2018
H3+ in the electronic triplet state: current status
Alexander Alijah1, António J C Varandas
1Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal. alijah@ci.uc.pt
Summary
This study reviews theoretical calculations for the tri-hydrogen ion in its electronic triplet state. It details potential energy surfaces, rovibrational states, and infrared transitions, offering insights for future experiments.
Area of Science:
- Theoretical chemistry
- Molecular physics
- Quantum chemistry
Background:
- The tri-hydrogen ion (H3+) exhibits complex electronic and vibronic interactions.
- Understanding its triplet state (1(3)E') is crucial for molecular spectroscopy.
Purpose of the Study:
- To review and present theoretical findings on the tri-hydrogen ion in the 1(3)E' electronic triplet state.
- To provide accurate potential energy surfaces and rovibrational state calculations.
- To predict infrared transition frequencies and discuss resonance states.
Main Methods:
- Development and utilization of accurate analytical potential energy surfaces.
- Calculation of rovibrational states using advanced computational methods.
- Examination of vibronic interactions splitting the electronic state into a3Sigma+u and 2(3)A' components.
Main Results:
- Presentation of the most accurate potential energy surfaces to date for the tri-hydrogen ion.
- Detailed analysis of rovibrational states and their properties.
- Predictions of infrared transition frequencies and identification of Slonczewski resonance states.
Conclusions:
- The theoretical framework established provides a robust understanding of the tri-hydrogen ion's triplet state.
- The findings offer valuable data for guiding and interpreting future experimental investigations.
- This work contributes to the fundamental knowledge of molecular ions and their spectral properties.
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