This research studies molecular evolution through the time-dependent born-oppenheimer approximation, suggesting new effective equations for nuclei dynamics.
In this paper, we consider the time-dependent Born-Oppenheimer approximation (BOA) of a classical quantum molecule involving a possibly large number of nuclei and electrons, described by a Schr\"odinger equation. In the spirit of Born and Oppenheimer's original idea we study quantitatively the approximation of the molecular evolution. We obtain an iterable approximation of the molecular evolution to arbitrary order and we derive an effective equation for the reduced dynamics involving the nuclei equivalent to the original Schr\"odinger equation and containing no electron variables. We estimate the coefficients of the new equation and find tractable approximations for the molecular dynamics going beyond the one corresponding to the original Born and Oppenheimer approximation.
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Gherghe et al. (2025) studied this question.
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