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Cooperative polarisation in ice Ih and the unusual strength of the hydrogen bond

Heggie, MI, Latham, CD, Maynard, SCP and Jones, R (1996) Cooperative polarisation in ice Ih and the unusual strength of the hydrogen bond Chemical Physics Letters, 249 (5-6). pp. 485-490.

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Abstract

Cooperative polarisation in ice Ih is illustrated in clusters of eight molecules using local density functional calculations where the exchange-correlation functional is a modified Ceperley-Alder expression. These parameter-free total energy calculations support the four-point charge/polarisable point dipole model of Kozack and Jordan and indicate that cooperative polarisation has a profound effect, not simply increasing the cohesive energy, but also making bond breaking disproportionately difficult.

Item Type: Article
Authors :
NameEmailORCID
Heggie, MIm.heggie@surrey.ac.ukUNSPECIFIED
Latham, CDUNSPECIFIEDUNSPECIFIED
Maynard, SCPUNSPECIFIEDUNSPECIFIED
Jones, RUNSPECIFIEDUNSPECIFIED
Date : 9 February 1996
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:43
Last Modified : 17 May 2017 12:43
URI: http://epubs.surrey.ac.uk/id/eprint/836468

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