NDLI: Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H$^{+}$ + O$_{2}$ collisions at collision energy 23 eV

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Quantum dynamics of vibrational excitations and vibrational charge transfer processes in H$^{+}$ + O$_{2}$ collisions at collision energy 23 eV

Content Provider	Springer Nature Link
Author	Amaran, Saieswari Kumar, Sanjay
Copyright Year	2009
Abstract	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$^{+}$ + O$_{2}$ 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.
Starting Page	797
Ending Page	803
Page Count	7
File Format	PDF
ISSN	09743626
Journal	Journal of Chemical Sciences
Volume Number	121
Issue Number	5
e-ISSN	09737103
Language	English
Publisher	Springer-Verlag
Publisher Date	2009-11-19
Publisher Institution	Indian Academy of Sciences
Publisher Place	India
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Potential energy surface ground state excited state inelastic vibrational excitation vibrational charge transfer Chemistry/Food Science
Content Type	Text
Resource Type	Article
Subject	Chemistry

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