Jump to main content
Jump to site search
SCHEDULED MAINTENANCE Close the message box

Maintenance work is planned for Monday 16 August 2021 from 07:00 to 23:59 (BST).

Website performance may be temporarily affected and you may not be able to access some PDFs or images. If this does happen, refreshing your web browser should resolve the issue. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 17, 2019

Vibronic interaction in CO3 photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries

Author affiliations

Abstract

Recently, the negative ion photoelectron spectrum of CO3 was reported and the second lowest energy band is assigned to the close-lying 3E′′ and 3E′ states that undergo Jahn–Teller distortions (Chem. Sci., 2016, 7, 1142). This assignment is based on the Born–Oppenheimer approximation and the assumption of a static Jahn–Teller effect that distorts the CO3 structure from D3h to C2v symmetry. In this work, we employ a 4 states 6 modes vibronic coupling model to investigate the triplet band and uncover the dynamic and non-adiabatic nature of the Jahn–Teller and pseudo-Jahn–Teller interactions in the triplet states. The apparent four peaks progression in the band is studied in depth, and is found to consist of more than four transitions. By comparing the simulated spectra using the full model and the reduced-dimension 2 states 2 modes models, we characterize those transitions. The origin of the complexities of the spectrum is traced to the C–O nonbonding character of the orbitals that lose electron in the photo-detachment process. Methodology-wise, we derive and present the formalisms for arbitrary order expansions of all bimodal trigonal Jahn–Teller and pseudo-Jahn–Teller Hamiltonians in vibrational coordinates.

Graphical abstract: Vibronic interaction in CO3− photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries

Supplementary files

Article information


Submitted
09 Mar 2019
Accepted
05 Apr 2019
First published
05 Apr 2019

Phys. Chem. Chem. Phys., 2019,21, 8679-8690
Article type
Paper
Author version available

Vibronic interaction in CO3 photo-detachment: Jahn–Teller effects beyond structural distortion and general formalisms for vibronic Hamiltonians in trigonal symmetries

I. Seidu, P. Goel, X. Wang, B. Chen, X. Wang and T. Zeng, Phys. Chem. Chem. Phys., 2019, 21, 8679 DOI: 10.1039/C9CP01352K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.


Social activity

Search articles by author

Spotlight

Advertisements