TY - JOUR
T1 - Semiclassical theory of group vibrations for linear polymer chains
AU - Wozny, Christopher E.
AU - Sumpter, Bobby G.
AU - Noid, Donald W.
PY - 1994/3
Y1 - 1994/3
N2 - The semiclassical spectral method (SSM), which employs molecular dynamics and spectral estimators to determine transition frequencies between quantum energy levels in molecular and atomic systems, is extended to include calculations for linear polymer chains. Average differences between harmonic and transition frequencies for the symmetric and asymmetric stretch modes of polyethylene are reported to be around 50 cm−1 with smaller average frequency shifts for the other group vibration dispersion curves for a certain potential surface describing the macromolecule.
AB - The semiclassical spectral method (SSM), which employs molecular dynamics and spectral estimators to determine transition frequencies between quantum energy levels in molecular and atomic systems, is extended to include calculations for linear polymer chains. Average differences between harmonic and transition frequencies for the symmetric and asymmetric stretch modes of polyethylene are reported to be around 50 cm−1 with smaller average frequency shifts for the other group vibration dispersion curves for a certain potential surface describing the macromolecule.
UR - http://www.scopus.com/inward/record.url?scp=84981453580&partnerID=8YFLogxK
U2 - 10.1002/mats.1994.040030206
DO - 10.1002/mats.1994.040030206
M3 - Article
AN - SCOPUS:84981453580
SN - 1022-1344
VL - 3
SP - 347
EP - 362
JO - Macromolecular Theory and Simulations
JF - Macromolecular Theory and Simulations
IS - 2
ER -