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

✍ Scribed by Malcolm I. Heggie; Christopher D. Latham; Stephen C.P. Maynard; R. Jones

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 387 KB
Volume: 249
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(95)01427-6

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✦ Synopsis

Cooperative polarisation in ice I h 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.

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