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Light-induced nonadiabatic photodissociation of the NaH molecule including electron-rotation coupling

Zoltán KirályDepartment of Theoretical Physics , Doctoral School of Physics , University of Debrecen , H-4002 Debrecen , PO Box 400 , HungaryOtabek UmarovDepartment of Exact Sciences , Kimyo International University in Tashkent , Shota Rustaveli Street 156 , Tashkent 100121 , UzbekistanCsaba FábriDepartment of Theoretical Physics , Doctoral School of Physics , University of Debrecen , H-4002 Debrecen , PO Box 400 , HungaryGábor J. HalászDepartment of Information Technology , University of Debrecen , H-4002 Debrecen , PO Box 400 HungaryAttila TóthELI ALPS , The Extreme Light Infrastructure ERIC , Wolfgang Sandner str. 3 , 6728 Szeged , HungaryÁgnes VibókDepartment of Theoretical Physics , Doctoral School of Physics , University of Debrecen , H-4002 Debrecen , PO Box 400 , Hungary

2026en

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Annotatsiya

It is well established that electronic conical intersections (CIs) in molecular systems can be induced by laser light, even in diatomic molecules. The emergence of these light-induced degeneracies leads to strong coupling among electronic, vibrational, and photonic modes, which significantly influences ultrafast nuclear dynamics. In this work, we perform pump-probe numerical simulations on the NaH molecule, considering the first three singlet electronic states- (X1Σ+(X), A1Σ+(A) and B1Π(B)) -and including several light- induced degeneracies in the theoretical model. To elucidate the ultrafast molecular dynamics, the combined effects of multiple light-induced nonadiabatic couplings and rotational motion of the nuclei, together with the situation when the electronic angular momentum projected onto the diatomic axis couples with the angular momentum of the nuclei has been studied. We then calculate key dynamical observables such as dissociation probabilities, kinetic energy release spectra, and angular distributions of the photofragments within and above the linear regime.

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DOI: 10.48550/arxiv.2603.11033

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