On the anomalous vibron-phonon dispersion in solid tetracyanoethene, C2(CN)4

Autor:	A. van der Avoird, T.H.M. van den Berg
Rok vydání:	1989
Předmět:	Brillouin zone Dipole Condensed matter physics Phonon Chemistry Dispersion (optics) General Materials Science Wave vector Neutron scattering Inelastic scattering Condensed Matter Physics Inelastic neutron scattering
Zdroj:	Journal of Physics: Condensed Matter. 1:4047-4055
ISSN:	1361-648X 0953-8984
DOI:	10.1088/0953-8984/1/26/002
Popis:	The anomalous dispersion found by inelastic neutron scattering in one of the vibron bands in solid tetracyanoethene appears to be due to the electrostatic interactions that couple the infrared-active intramolecular vibrations via the transition dipole resonance mechanism. This is demonstrated by way of both numerical lattice dynamics calculations and a simple mathematical analysis, which relates the Fourier components of the dispersion curves in specific directions of the wavevector k to two-dimensional lattice sums over the dipole-dipole interactions between layers perpendicular to k. Only for specific orientations of the molecular transition dipole moments in a solid and for specific directions of k will this lead to a dispersion curve of irregular shape.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::60e8ddc66de8134801d98138c34a7e91 https://doi.org/10.1088/0953-8984/1/26/002 Zobrazit plný text záznamu