Phys. Rev. B 66, 235101 (2002) [5 pages]Ab initio calculations of the hydrogen bondSee Also: Publisher's Note Received 21 November 2001; revised 25 July 2002; published 4 December 2002; publisher error corrected 13 December 2002 Recent x-ray Compton scattering experiments in ice have provided useful information about the quantum nature of the interaction between H2O monomers. The hydrogen bond is characterized by a certain amount of charge transfer which could be determined in a Compton experiment. We use ab initio simulations to investigate the hydrogen bond in H2O structures by calculating the Compton profile and related quantities in three different systems, namely, the water dimer, a cluster containing 12 water molecules, and the ice crystal. We show how to extract estimates of the charge transfer from the Compton profiles. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.66.235101
DOI:
10.1103/PhysRevB.66.235101
PACS:
78.70.Ck, 71.15.-m, 31.15.Ar
See AlsoPublisher's Note: B. Barbiellini and A. Shukla, Publisher’s Note: Ab intitio calculations of the hydrogen bond [Phys. Rev. B 66, 235101 (2002)], Phys. Rev. B 66, 239901 (2002). |
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