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Some preliminary results from a Monte Carlo study of a dilute aqueous solution of ethanol

✍ Scribed by Giuliano Alagona; Alessandro Tani


Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
617 KB
Volume
87
Category
Article
ISSN
0009-2614

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✦ Synopsis


Encrptu! rcsulk. solute-solvent and sohcnt-solvent radwl dulribullon I'~IICIIOIIS (rd8) obtamcd WIIII 3 SIOIIMCXIO (M. I'. T) simulation of an aqueous solution of ~rxwcthsnol Jre rcportcd. The solvauon oi the CIIJ md OHgroups or, similar to that of molccuk Ibc CH4 and HzO. whde the CHz is much more pcrlurbcd by lhc rcs,L oiihc molcculc.


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temperature range 100-298 K were readily fitted using an isotropic Heisenberg model, H'= 2 J S , .Sz ( S , =Sz = 2) and g = 2.24. The spin exchange coupling constant J of -14(2) cm -I," 'I which is in excellent agreement with the value derived for deoxyhemerythrin,[61 indicates weak antiferromagneti