Quantum dynamics study of H⁺ collisions with CO at moderate collision energy (E_c.m. = 28.96 eV): vibrationally inelastic and charge transfer processes.

Authors

V C Saheer, Deboki Reja, Sanjay Kumar

Published in

Physical chemistry chemical physics : PCCP. Nov 06, 2026. Epub Nov 06, 2026.

Abstract

Differential cross-sections (DCSs) for vibrationally inelastic excitation (IVE) and vibrational charge transfer (VCT) are calculated for H⁺ + CO collision using the vibrational close-coupling rotational infinite-order sudden approximation (VCC-RIOSA) on quasidiabatic potential energy surfaces obtained from two- and four-state diabatization schemes based on ab initio electronic structure calculations. The presence of a rainbow maximum in the DCS is better reproduced by the two-state calculations. Inclusion of additional electronic states in the three- and four-state diabatization modifies the topology near the interaction well of the ground electronic surface, thereby influencing the scattering behaviour in the vicinity of the observed rainbow maximum. Although the calculated DCSs show good agreement with experimental observations, the calculated relative magnitude of the total charge transfer (CT) cross-section overestimates the experimental values. Further improvements may require the construction of quasidiabatic potential energy surfaces using alternative diabatization procedures reported in the literature, in order to better reproduce the topology of the ground-state interaction region. Additional experimental studies would also be valuable for achieving a more comprehensive understanding of the energy-transfer processes in this system.

PMID:
42993526
Bibliographic data and abstract were imported from PubMed on 07 Nov 2026.

Read full publication at:
Please sign in to see all details.

Stats

1-terrible, 9-excellent. How would you rate this publication? Sign in in to submit your rating.

Post a comment

You need to be signed in to post comments. You can sign in here.

Comments

There are no comments yet.