Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces
Abstract
root-mean-squared deviation of the fundamentals from experiment. These developments constitute an important step towards a quantitative and comprehensive exact quantum dynamics model of the methanol molecule, and a linelist for astrophysical applications.
Fields of Study & Subjects
Spectroscopy and Quantum Chemical Studies
Machine Learning in Materials Science
Advanced Chemical Physics Studies
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 20
- Pages
- 12299–12313
- Publication date
- 1 January 2026
- Language
- EN