2 papers
physics.chem-ph2026
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…
cond-mat.mtrl-sci2025
Quantum Anharmonic Effects in Hydrogen-Bond Symmetrization of High-Pressure Ice
Qi Zhang, Lei Wang
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a d…