Chemical Physics Letters, 249(5-6), 485-490 (1996)

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

M. I. Heggie (a), C. D. Latham (a), S. C. P. Maynard (a), R. Jones (b)

(a) Scientific Computing Group, Department of Computer Science, Prince of Wales Road, University of Exeter, Exeter, EX4 4PT, UK

(b) Department of Physics, Stocker Road, University of Exeter, Exeter, EX4 4QL, UK

(Received 20th July 1995; in final form 18th December 1995)

Abstract

Cooperative polarisation in ice I_h is illustrated in clusters of 8 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 three point charge/polarisable point dipole model of Kozak and Jordan and indicate that cooperative polarisation has a profound effect, not simply increasing the cohesive energy, but also making bond breaking disproportionately difficult.

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