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Theoretical study of the cage water hexamer structure

Abstract:

We present a theoretical examination of the structures and dynamics of a "cage" form of the water hexamer which has recently been observed experimentally. A thorough examination with one of the best many-body water potentials is used to characterize minima, transition states, and reaction paths. All of the rearrangements characterized have pathways similar to those already seen for the water dimer and trimer. The accuracy of this empirical potential is assessed by comparison with MP2 optimiza...

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Publication status:
Published

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Publisher copy:
10.1021/jp9703871

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Institution:
University of Oxford
Department:
Oxford, MPLS, Chemistry, Physical and Theoretical Chem
Role:
Author
Journal:
JOURNAL OF PHYSICAL CHEMISTRY A
Volume:
101
Issue:
36
Pages:
6813-6819
Publication date:
1997-09-04
DOI:
EISSN:
1520-5215
ISSN:
1089-5639
URN:
uuid:8e565e99-98a8-439d-aca9-ad05f9bf6c14
Source identifiers:
52947
Local pid:
pubs:52947
Language:
English

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