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Translation-rotation coupling and the lattice dynamics of solid carbon monoxide

✍ Scribed by Pier Francesco Fracassi; Michael L. Klein

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 327 KB
Volume: 108
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85206-9

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✦ Synopsis

TRANSLATION-ROTATION COUPLING AND THE LATTICE DYNAMICS OF SOLID CARBON MONOXIDE 1. lntroducfion The dynamical properties ofniolccular crystals with ordered l~lmcs cm be convcnicntly studied using lattice dynamics [ I,?]. wliilc. for orienIatioi~ally disordered phases tile co~nputer simulation n~olecu-Jar dynamics technique is more appropriate [3.4]. Tiiesc two approaches are coniplcnlcntary and provide the basic nlethods to study non-quantum solids. Recent work on ionic crystals with nlolccular ions has dentonstrarcd the importanl role played by translation rotation coupling in undersranding rhc orienrational order-disoldcr transformtions tlt~t commonly occur in such systems [5-7]_ 111 many respects niolecular crystals behave in an a1~11ogous

fashion. Thus clectrostatic and short-range interactions can be tspccted to sfl'ect dramatically the dynamical behaviour of' such crystals. hi particular, we anticipate that the transverse acoustic pllonon modes will be very sensitive 10 trallslation-rotatio!l coupling. To illustrate this point. we present here the results of some calculations on a model of solid carbon monoxide.

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