The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite

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The influence of pressure on the structure and dynamics of hydrogen bonds in zoisite and clinozoisite

Density functional theory calculations have been used to study the pressure-induced changes of the hydrogen bond of Fe-free orthozoisite and clinozoisite and the concomitant shifts of the OH-stretching frequencies. Two independent parameter-free lattice dynamical calculations have been employed. One...

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Bibliographic Details
Main Authors:	Winkler, B., Gale, Julian, Refson, K., Wilson, D., Milman, V.
Format:	Journal Article
Published:	Springer-Verlag 2008
Subjects:	D. lattice dynamics C. Hydrogen bond B. High pressure A. Zoisite
Online Access:	http://hdl.handle.net/20.500.11937/6897

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