• Non-adiabatic collisions in H+ + O2 system: An 𝑎𝑏 initio study

• # Fulltext

https://www.ias.ac.in/article/fulltext/jcsc/119/05/0423-0431

• # Keywords

Ground electronic state; excited electronic state; potential energy surfaces; charge transfer.

• # Abstract

An $ab$ initio study on the low-lying potential energy surfaces of H+ + O2 system for different orientations (𝛾) of H+ have been undertaken employing the multi-reference configuration interaction (MRCI) method and Dunning's $cc-p$VTZ basis set to examine their role in influencing the collision dynamics. Nonadiabatic interactions have been analysed for the $2 \times 2$ case in two dimensions for 𝛾 = 0°, 45° and 90°, and the corresponding diabatic potential energy surfaces have been obtained using the diabatic wavefunctions and their CI coefficients. The characteristics of the collision dynamics have been analysed in terms of vibrational coupling matrix elements for both inelastic and charge transfer processes in the restricted geometries. The strengths of coupling matrix elements reflect the vibrational excitation patterns observed in the state-to-state beam experiments.

• # Author Affiliations

1. Department of Chemistry, Indian Institute of Technology Madras, Chennai 600 036

• # Journal of Chemical Sciences

Volume 135, 2023
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019