Nonlinear vibrational excitations in molecular crystals molecular mechanics calculations

The coupling constant for vibrational solitons χ has been examined in a molecular mechanics model for acetanilide (ACN) molecular crystal. According to A.C. Scott, solitons can form and propagate in solid acetanilide over a threshold energy value. This can be regarded as a structural model for the s...

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Bibliographic Details
Published inSolid state communications Vol. 81; no. 11; pp. 909 - 913
Main Authors Pumilia, P., Abbate, S., Baldini, G., Ferro, D.R., Tubino, R.
Format Journal Article
LanguageEnglish
Published Oxford Elsevier Ltd 01.03.1992
Elsevier
Subjects
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Lattice dynamics
Other topics in lattice dynamics
Physics
One dimensional model
Molecular crystals
Theoretical study
Soliton
Organic compounds
Hydrogen bond
Non linear vibration
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Summary:The coupling constant for vibrational solitons χ has been examined in a molecular mechanics model for acetanilide (ACN) molecular crystal. According to A.C. Scott, solitons can form and propagate in solid acetanilide over a threshold energy value. This can be regarded as a structural model for the spines of hydrogen bond chains stabilizing the α helical structure of proteins. A one dimensional hydrogen bond chain of ACN has been built, for which we have found that, even though experimental parameters are correctly predicted, the excessive rigidity of the isolated chain prevents the formation of a localized distortion around the excitation. Yet, C=O coupling value with softer lattice modes could be rather high, allowing self-trapping to take place.
ISSN:0038-1098
1879-2766
DOI:10.1016/0038-1098(92)90867-9