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Vibrationally inelastic collisions in H+ +CO system: comparing quantum calculations with experiments
T J Dhilip Kumar1, Sanjay Kumar
1Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036, India.
The Journal of Chemical Physics
|July 21, 2004
Summary
Proton scattering on carbon monoxide shows minimal molecular vibration. Ab initio calculations and quantum dynamics confirm experimental findings on low vibrational excitation during H(+) collisions.
Area of Science:
- Chemical Physics
- Quantum Dynamics
- Molecular Scattering
Background:
- Experimental studies using state-resolved cross beam and proton energy loss spectroscopy reveal minimal vibrational excitation in CO molecules during H(+) collisions.
- This low vibrational inelasticity is observed in the 10-30 eV collision energy range.
Purpose of the Study:
- To computationally investigate the observed low vibrational excitation in H(+) + CO collisions.
- To calculate potential-energy surfaces and perform quantum dynamics simulations for a theoretical explanation.
Main Methods:
- Ab initio multireference configuration interaction (MRCI) method was used to compute electronic potential-energy surfaces.
- Quantum dynamics calculations were performed using the vibrational close-coupling rotational infinite-order sudden (VCC-IOS) approximation on the ground potential energy surface.
Main Results:
- Computed differential and integral cross sections were analyzed.
- Average vibrational energy transfer was calculated and compared with experimental data.
Conclusions:
- Theoretical calculations successfully reproduced the experimentally observed low vibrational inelasticity in H(+) + CO collisions.
- The study provides a detailed dynamical analysis supporting experimental findings.
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