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Structure and dynamics of protonated methane: CH5+at finite temperatures

โœ Scribed by Dominik Marx; Michele Parrinello

Book ID
106150906
Publisher
Springer
Year
1997
Tongue
English
Weight
153 KB
Volume
41
Category
Article
ISSN
1434-6060

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In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a quasi-harmonic lattice dynamics approach to approximate the