Article Dans Une Revue The Journal of Chemical Physics Année : 2025

Quasi-infinite order vibronic coupling expansions with neural networks for linear systems: the C$_4$H radical

Résumé

We present a generic scheme for the development of coupled diabatic potential energy surfaces for Renner–Teller systems. The derived method re-expresses an infinite-order vibronic coupling expansion in terms of analytic functions of invariant coordinates, preserving the symmetry and structure of the vibronic coupling ansatz. Using feed-forward artificial neural networks as a flexible and well-established functional form, the formalism is applied to the C₄H radical as a challenging (Σ⁺ + Π) ⊗ π system of astrochemical interest. Focusing on a 6D subspace of the most relevant modes, the neural network model is found to be in good agreement with computed ab initio data and significantly outperforms a comparable polynomial ansatz in terms of fitting error.

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hal-05092956 , version 1 (18-07-2025)

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David M. G. Williams, Alexandra Viel. Quasi-infinite order vibronic coupling expansions with neural networks for linear systems: the C$_4$H radical. The Journal of Chemical Physics, 2025, 163 (2), pp.024136-1-10. ⟨10.1063/5.0272604⟩. ⟨hal-05092956⟩
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