Microscopic calculation of the energetics of charged states in amorphous polyethylene

Polarization energies are calculated for a single excess charge on a polyethylene chain in amorphous polyethylene using (i) local segment and nonlocal distributed molecular polarizabilities, (ii) material structures simulated by both general-purpose and specialist Monte Carlo software, and (iii) uni...

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Veröffentlicht in:	The Journal of chemical physics 2004-04, Vol.120 (16), p.7779-7783
Hauptverfasser:	Eilmes, A, Munn, R W
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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