Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics.
- Resource Type
- Article
- Authors
- Basire, Marie; Mouhat, Félix; Fraux, Guillaume; Bordage, Amélie; Hazemann, Jean-Louis; Louvel, Marion; Spezia, Riccardo; Bonella, Sara; Vuilleumier, Rodolphe
- Source
- Journal of Chemical Physics. 2017, Vol. 146 Issue 13, p1-12. 12p. 1 Diagram, 1 Chart, 4 Graphs.
- Subject
- *CARBON dioxide
*QUANTUM states
*VIBRATIONAL spectra
*MOLECULAR dynamics
*DENSITY functional theory
*FERMI energy
- Language
- ISSN
- 0021-9606