3 papers
physics.chem-ph2025
Berry Phase Effects of Nuclei in Chemical Reaction Dynamics
Xingyu Zhang, Jinke Yu, Qingyong Meng
In calculations on quantum state-resolved dynamics of a chemical reaction, reactants are usually prepared in separated eigenstates of individual fragments, and their direct-product…
physics.chem-ph2025
Hierarchical Wavepacket Propagation Framework via ML-MCTDH for Molecular Reaction Dynamics
Xingyu Zhang, Qingyong Meng
This work presents a computational framework for studying reaction dynamics via wavepacket propagation, employing the multiconfiguration time-dependent Hartree (MCTDH) method and i…
physics.chem-ph2025
A Multi-Electronic-State Model to Interpret the Apparent Anomalous Arrhenius Curve of OH + HO O + HO
Xingyu Zhang, Jinke Yu, Qingyong Meng
A comprehensive multi-electronic-state model for OH + HO2 -> O2 + H2O has been developed through extensive multi-reference configuration interaction (MRCI) calculations, aiming to…