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.., ..,
51-
, , sI
() - , , , clathratus - (.) (100-200)
sI, sII sH ,
,
sI51262
512 ()
: SPC/E O-H 1 H-O-H 109.47 q(O) = -0.8476 |e|q(H) = +0.4238 |e| LJ (12-6) = 3.166 = 0.650 /
109.47
1
H
H
O
: united-atom LJ (12-6) = 3.370 = 1.229 /
T P
:
- :
T, K
P,
ln V
K = 5,6 8,8 K = 6,5 0,4
t = 3.6 ps
t = 191.4 ps
sI SPC/E (~20%) sI