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Lattice Dynamics of Nitrogen and Carbon Dioxide
Author(s) -
Binbrek O. S.,
Higgs J. F.,
Anderson A.
Publication year - 1989
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.2221550211
Subject(s) - intermolecular force , eigenvalues and eigenvectors , lattice (music) , nitrogen , carbon dioxide , crystal structure , lattice constant , molecular dynamics , normal mode , chemical physics , chemistry , crystal (programming language) , condensed matter physics , molecular physics , computational chemistry , materials science , physics , crystallography , molecule , quantum mechanics , diffraction , organic chemistry , computer science , acoustics , programming language , vibration
A simple force constant model is used to calculate the normal mode frequencies and eigenvectors of the cubic crystals α‐N 2 and CO 2 . Good agreement with spectroscopic data is obtained for the lattice frequencies, and crystal field splittings of the molecular modes are found to be small in all cases. For α‐N 2 , the calculations suggest that the non‐centrosymmetric structure is more likely, but the possibility that this result is merely a consequence of the larger number of parameters involved cannot be ruled out. For CO 2 , the intermolecular CO interactions appear to play a relatively minor role.
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