5 papers
The Formulation of Chemical Dynamics in Curved Spacetime under the Eulerian Observer
Xingyu Zhang, Jinke Yu, Qingyong Meng
Traditionally, gravity is generally considered to exert an extremely weak effect in chemistry because the Newtonian gravitation is typically negligible compared to the dominant Cou…
A Primary Unified Geometric Framework of Molecular Reaction Dynamics Based on the Variational Principle
Xingyu Zhang, Jinke Yu, Qingyong Meng
This work describes a geometric framework on molecular reaction dynamics based on the variational principle, where the Schr{ö}dinger equation must be solved to ``see'' how a react…
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…
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…
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…