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Lattice Dynamics of Acetylene
Author(s) -
Binbrek O. S.,
Anderson A.
Publication year - 1992
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.2221730207
Subject(s) - intramolecular force , intermolecular force , acetylene , orthorhombic crystal system , exponential decay , force constant , lattice (music) , thermodynamics , vibration , lattice constant , exponential function , materials science , chemistry , lattice vibration , computational chemistry , crystallography , crystal structure , condensed matter physics , molecule , physics , diffraction , phonon , stereochemistry , organic chemistry , quantum mechanics , mathematics , mathematical analysis , acoustics
A simple force constant model is described and applied to the vibrations of crystalline acetylene, C 2 H 2 and C 2 D 2 , in its low temperature orthorhombic phase. The model uses ten (six intermolecular and four intramolecular) adjustable parameters to calculate the frequencies of seven lattice modes and fourteen internal mode components, and good agreement with spectroscopic data is obtained. Intermolecular force constants decrease sharply with increasing sepration and are well represented by exponential functions. Intramolecular force constants show only minor changes from their gas phase values.