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The vibrational motion of 'polymeric' BeCl2

Abstract:

A recently introduced polarizable-ion model for BeCl2 is compared to high quality ab initio calculations for the geometries of isolated chains [BeCl2]n. The relaxed geometries and vibrational frequencies (calculated using an instantaneous normal mode (INM) approach) are found to agree well. The density of states for the melt, calculated using the INMs, is shown to be very structured compared with typical molten salts, corresponding to a more 'molecular' spectrum. The band frequencies are seen...

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Publication status:
Published

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Publisher copy:
10.1080/002689799165260

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
MOLECULAR PHYSICS
Volume:
96
Issue:
5
Pages:
867-876
Publication date:
1999-03-10
DOI:
ISSN:
0026-8976
URN:
uuid:c8d9b9dc-4040-4b41-b478-2e75130deeae
Source identifiers:
60161
Local pid:
pubs:60161
Language:
English

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