Quantum vibrational spectroscopy with classical trajectories
Abstract
semiclassical (SC) dynamics, centroid molecular dynamics (CMD), ring polymer molecular dynamics (RPMD), and their variants. Then, other techniques like the quantum thermal bath (QTB) and the quasi-classical trajectory (QCT) method are highlighted. All but SC methods are based on a fully classical real-time propagation. This review aims at increasing the awareness of useful and ready-to-use classical-trajectory-based computational techniques among the broader community of experimental researchers, developers, and applied scientists, who employ vibrational spectroscopy in their everyday activity.
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Advanced Chemical Physics Studies
Spectroscopy and Laser Applications
Publication details
- Journal / source
- Chemical Science
- Volume
- 17
- Issue
- 7
- Pages
- 3430–3448
- Publication date
- 1 January 2026
- Language
- EN