Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H+ + O2 collisions at collision energy 23 eV

Journal of Chemical Sciences

Sanjay Kumar2²  Saieswari Amaran¹ 

[1] The Fritz Haber Research Centre and The Department of Physical Chemisry, Hebrew University of Jerusalem, Jerusalem, Israel 91904$$;Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036$$

关键词: Potential energy surface;    ground state;    excited state;    inelastic vibrational excitation;    vibrational charge transfer.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Quantum mechanical study of vibrational state-resolved differential cross sections and transition probabilities for both the elastic/inelastic and the charge transfer processes have been carried out in the H+ + O2 collisions at the experimental collision energy of 23 eV. The quantum dynamics has been performed within the vibrational close-coupling rotational infinite-order sudden approximation framework employing our newly obtained quasi-diabatic potential energy surfaces corresponding to the ground and the first excited electronic states which have been computed using ab initio procedures and Dunning’s correlation consistent-polarized valence triple zeta basis set at the multireference configuration interaction level of accuracy. The present theoretical results for elastic/inelastic processes provide an overall agreement with the available state-selected experimental data, whereas the results for the charge transfer channel show some variance in comparison with those of experiments and are similar to the earlier theoretical results obtained using model effective potential based on projected valence bond method and using semi-empirical diatomics-in-molecules potential. The possible reason for discrepancies and the likely ways to improve the results are discussed in terms of the inclusion of higher excited electronic states into the dynamics calculation.

【 授权许可】

Unknown