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Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method

Wibowo, Meilani; Huynh, Bang C.; Cheng, Chi Y.; Irons, Tom J. P.; Teale, Andrew M.


Professor of Computational and Theoretical Chemistry


The maximum overlap method (MOM) provides a simple but powerful approach for performing calculations on excited states by targeting solutions with non-Aufbau occupations from a reference set of molecular orbitals. In this work, the MOM is used to access excited states of (Formula presented.) and (Formula presented.) in strong magnetic fields. The lowest (Formula presented.), (Formula presented.) and (Formula presented.) states of (Formula presented.) in the absence of a field are compared with the corresponding states in strong magnetic fields. The changes in molecular structure in the presence of the field are examined by performing excited state geometry optimisations using the MOM. The (Formula presented.) state is significantly stabilised by the field, becoming the ground state in strong fields with a preferred orientation perpendicular to the applied field. Its potential energy surface evolves from being repulsive to bound, with an equilateral equilibrium geometry. In contrast, the (Formula presented.) state is destabilised and its structure distorts to an isosceles form with the longest H−H bond parallel to the applied field. Comparisons are made with the (Formula presented.) state of H3, which also becomes bound with an equilateral geometry at high fields. The structures of the high-spin ground states are rationalised by orbital correlation diagrams constructed using constrained geometry optimisations.


Wibowo, M., Huynh, B. C., Cheng, C. Y., Irons, T. J. P., & Teale, A. M. (2022). Understanding ground and excited-state molecular structure in strong magnetic fields using the maximum overlap method. Molecular Physics, Article e2152748.

Journal Article Type Article
Acceptance Date Nov 4, 2022
Online Publication Date Dec 13, 2022
Publication Date Dec 13, 2022
Deposit Date Dec 19, 2022
Publicly Available Date Jan 6, 2023
Journal Molecular Physics
Print ISSN 0026-8976
Electronic ISSN 1362-3028
Publisher Taylor and Francis
Peer Reviewed Peer Reviewed
Article Number e2152748
Keywords Physical and Theoretical Chemistry; Condensed Matter Physics; Molecular Biology; Biophysics
Public URL
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