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February 5, 2008 20:1 Molecular Physics SOM1 Molecular Physics, Vol. 00, No. 00, DD Month 200x, 11
 

Summary: February 5, 2008 20:1 Molecular Physics SOM1
Molecular Physics, Vol. 00, No. 00, DD Month 200x, 11
Supplementary Online Material:
The Distribution of Acceptor and Donor Hydrogen-Bonds in Bulk
Liquid Water
Omer Markovitch and Noam Agmon
Institute of Chemistry and the Fritz Haber Research Center, The Hebrew University,
Jerusalem 91904, Israel
(10 October 2007; final version received 18 October 2007)
Tables for the joint distributions, pij, are given below for both AMOEBA and
TIP3P water models at various temperatures for which water was simulated herein.
These tables extend Table 1 in the text, which is limited to 300 K. These data are
extracted from the coordinates of the classical trajectories, using the definition
of a HB given in the text. From these data, the various distributions discussed
in the text (overall/specific, unconditional/conditional) can be calculated by the
equations provided in the Theory section.
Molecular Physics
ISSN 00268976 print/ISSN 13623028 online c 200x Taylor & Francis
http://www.tandf.co.uk/journals
DOI: 10.1080/0026897YYxxxxxxxx

  

Source: Agmon, Noam - Institute of Chemistry, Hebrew University of Jerusalem

 

Collections: Chemistry