Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase.

Partovi-Azar, Pouya; Kühne, Thomas D

Partovi-Azar, Pouya; Kühne, Thomas D.

Afiliación

Partovi-Azar P; Institute of Chemistry, Martin-Luther-University Halle-Wittenberg, Von-Danckelmann-Platz 4, D-06120 Halle (Saale), Germany.
Kühne TD; Dynamics of Condensed Matter and Center for Sustainable Systems Design, Chair of Theoretical Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany.

Micromachines (Basel) ; 12(10)2021 Oct 04.

Article en En | MEDLINE | ID: mdl-34683263

Palabras clave

Car-Parrinello molecular dynamics; Raman spectrscopy; density functional theory; maximally localized Wannier functions

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Idioma: En Revista: Micromachines (Basel) Año: 2021 Tipo del documento: Article País de afiliación: Alemania Pais de publicación: Suiza

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