Vibrational quenching of CO2(010) by collisions with O(3P) at thermal energies: A quantum-mechanical study

Details Vibrational quenching of CO2(010) by collisions with O(3P) at thermal energies: A quantum-mechanical study Vibrational quenching of CO2(010) by collisions with O(3P) at thermal energies: A quantum-mechanical study

Apr 2006

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2006jchph.124p4302d&link_type=abstract

Journal of Chemical Physics, Volume 124, Issue 16, pp. 164302-164302-10 (2006).

Physics

Chemical Physics

4

Rotational And Vibrational Energy Transfer, Vibrational Analysis, Rotation, Vibration, And Vibration-Rotation Constants, Ab Initio Calculations

Scientific paper

The CO2(010)-O(3P) vibrational energy transfer (VET) efficiency is a key input to aeronomical models of the energy budget of the upper atmospheres of Earth, Venus, and Mars. This work addresses the physical mechanisms responsible for the high efficiency of the VET process at the thermal energies existing in the terrestrial upper atmosphere (150 K<=T<=550 K). We present a quantum-mechanical study of the process within a reduced-dimensionality approach. In this model, all the particles remain along a plane and the O(3P) atom collides along the C2v symmetry axis of CO2, which can present bending oscillations around the linear arrangement, while the stretching C-O coordinates are kept fixed at their equilibrium values. Two kinds of scattering calculations are performed on high-quality ab initio potential energy surfaces (PESs). In the first approach, the calculations are carried out separately for each one of the three PESs correlating to O(3P). In the second approach, nonadiabatic effects induced by spin-orbit couplings (SOC) are also accounted for. The results presented here provide an explanation to some of the questions raised by the experiments and aeronomical observations. At thermal energies, nonadiabatic transitions induced by SOC play a key role in causing large VET efficiencies, the process being highly sensitive to the initial fine-structure level of oxygen. At higher energies, the two above-mentioned approaches tend to coincide towards an impulsive Landau-Teller mechanism of the vibrational to translational (V-T) energy transfer.

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