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Determination of Raman intensities of lattice vibrations in crystalline oxamide
Author(s) -
Bleckmann P.,
Thibud M.
Publication year - 1982
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.1250120118
Subject(s) - oxamide , raman spectroscopy , vibration , eigenvalues and eigenvectors , intermolecular force , lattice (music) , quantum , atom (system on chip) , lattice vibration , molecule , normal mode , phonon , molecular physics , chemistry , molecular vibration , condensed matter physics , chemical physics , quantum mechanics , physics , crystallography , acoustics , computer science , embedded system
Quantum‐chemical methods have been used for the calculation of the intensities of Raman‐active lattice vibrations in crystalline oxamide. In a first step, the frequencies and eigenvectors of the external vibrations in oxamide are calculated by use of the concept of a flexible vibrating molecule within the intermolecular atom‐atom forces. The interactions between macroscopic electric fields and external modes are discussed. The quantum‐mechanical aspects are considered and finally, a semiempirical method is extended to cover the relative Raman intensities of the external modes.