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Title: A molecular dynamics method for obtaining the vibrational spectra of macromolecules

Abstract

A molecular dynamics-based method is used to compute the vibrational spectra and dispersion curves of a polyethylene chain. The results are compared and contrasted with those of normal mode calculations, demonstrating the validity of the approach and providing fundamental insight into a number of dynamical processes. The strength of the method is its computational efficiency and that it represents an exact classical dynamics approach to calculating vibrational spectra, thereby eliminating many of the weaknesses of normal mode calculations (i.e., the harmonic approximation).

Authors:
; ;  [1]
  1. (Chemistry Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831-6182 (United States))
Publication Date:
OSTI Identifier:
5316161
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics; (United States)
Additional Journal Information:
Journal Volume: 100:5; Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; POLYETHYLENES; VIBRATIONAL STATES; CALCULATION METHODS; ENERGY LEVELS; EXCITED STATES; ORGANIC COMPOUNDS; ORGANIC POLYMERS; POLYMERS; POLYOLEFINS; 664200* - Spectra of Atoms & Molecules & their Interactions with Photons- (1992-)

Citation Formats

Wozny, C.E., Sumpter, B.G., and Noid, D.W. A molecular dynamics method for obtaining the vibrational spectra of macromolecules. United States: N. p., 1994. Web. doi:10.1063/1.466394.
Wozny, C.E., Sumpter, B.G., & Noid, D.W. A molecular dynamics method for obtaining the vibrational spectra of macromolecules. United States. doi:10.1063/1.466394.
Wozny, C.E., Sumpter, B.G., and Noid, D.W. Tue . "A molecular dynamics method for obtaining the vibrational spectra of macromolecules". United States. doi:10.1063/1.466394.
@article{osti_5316161,
title = {A molecular dynamics method for obtaining the vibrational spectra of macromolecules},
author = {Wozny, C.E. and Sumpter, B.G. and Noid, D.W.},
abstractNote = {A molecular dynamics-based method is used to compute the vibrational spectra and dispersion curves of a polyethylene chain. The results are compared and contrasted with those of normal mode calculations, demonstrating the validity of the approach and providing fundamental insight into a number of dynamical processes. The strength of the method is its computational efficiency and that it represents an exact classical dynamics approach to calculating vibrational spectra, thereby eliminating many of the weaknesses of normal mode calculations (i.e., the harmonic approximation).},
doi = {10.1063/1.466394},
journal = {Journal of Chemical Physics; (United States)},
issn = {0021-9606},
number = ,
volume = 100:5,
place = {United States},
year = {1994},
month = {3}
}