Application of a Novel Linear/Exponential Hybrid Force Field Scaling Scheme to the Longitudinal Raman Active Mode of Polyyne

The properties of an infinite carbon chain (polyyne), an allotropic form of elemental carbon, are of importance in materials science as well as astronomy. The Raman active longitudinal optical (LO) frequencies are calculated with first-principles methods for oligoynes and polyyne and compared with e...

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Veröffentlicht in:	The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2007-03, Vol.111 (12), p.2434-2441
Hauptverfasser:	Yang, Shujiang, Kertesz, Miklos, Zólyomi, Viktor, Kürti, Jenő
Format:	Artikel
Sprache:	eng
Schlagworte:	Polyacetylenes - chemistry Spectrum Analysis, Raman
Online-Zugang:	Volltext
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