2 papers
physics.chem-ph2026
Resonance Raman spectroscopy from ab initio Hagedorn wavepacket dynamics
Davide Barbiero, Léa Zupan, Jiří J. L. Vaníček
We present a practical, ab initio time-dependent method using Hagedorn wavepackets to simulate resonance Raman (RR) spectra of polyatomic molecules. Hagedorn functions---Gaussians…
physics.chem-ph2026
Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics
Lea Zupan, Yu-Chen Wang, Jeremy O. Richardson
We extend our previous symmetrized path-integral molecular dynamics approach to calculate tunneling splittings of molecules in rotationally excited states. In this new formalism, t…