Calculating the Raman signal beyond perturbation theory for a diatomic molecular crystal

• Published in: Computational materials science Vol. 210; p. 111400
• Main Authors: Cooke, Peter I.C., Magdău, Ioan B., Ackland, Graeme J.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.07.2022
• Subjects: High pressure; Hydrogen; Quantum rotor; Raman spectroscopy; Quantum rotor; Raman spectroscopy; Hydrogen; 0000; 1111; High pressure

We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We demonstrate that dramatic changes in the appearance of the Raman spectrum for a diatomic molecule occur without any asso...