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physics.chem-ph2025
Neural Canonical Transformation for the Spectra of Fluxional Molecule CH5+
Ruisi Wang, Qi Zhang, Lei Wang
Protonated methane, CH5+, is a highly fluxional molecule with large spatial motions of the hydrogen atoms. The molecule's anharmonic effects and the delocalized wavefunction of the…
physics.chem-ph2024★ 12 cited
Neural canonical transformations for vibrational spectra of molecules
Qi Zhang, Rui-Si Wang, Lei Wang
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schrödinger equations c…