, , . . , SPC, SPC/E, TIP3P, TIP4P, TIP4P/2005 TIP5P [15].
, , .. . , : ; , [16]. , , , , [17, 18].
:
. O-H H-O-H .
. , ().
. , .
SPC SPC/E
SPC . : , , . , .. (. 1.3):
. 1.3 SPC, SPC/E TIP3P
, . - - . [19]
SPC/E , 1987 . SPC/E - , SPC - q0. , , (. 1.3). , [20].
TIP3P
TIP3P (three point transferable intermolecular potentials) . 1983. - (LJ) [21]. , , TIP3P . , TIP3P, , , , , (.. ). TIP3P , (. 1.3).
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TIP4P TIP4P/2005
TIP4P (four point transferable intermolecular potentials) , , 1983 . TIP3P [22]. - σ ε , . TIP4P : , -, H-O-H [21] (. 1.4):
. 1.4 TIP4P TIP4P/2005
. , TIP4P , ; , SPC/E TIP3P. , , (-), .
TIP4P/2005 TIP4P . TIP4P, - (. 1.4). , . , , ( ), , [23].
TIP5P
ST2 [24], . , -, L-. . TIP3P TIP4P. , TIP5P - .
: SPC, TIP3P, TIP4P/2005. , , , . -, .
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1.5 , 1.1 [4].
1.5 - (a) (c)
1.1
σ, | ε,/ -1 | I1, Å | I2, Å | q1, | q2, | θ,˚ | φ,˚ | |||
SPC | a | 0.3166 | 0.650 | 1.0000 | - | +0.410 | -0.8200 | 109.47 | - | |
TIP3P | a | 0.315061 | 0.6364 | 0.9572 | - | +0.4170 | -0.8340 | 104.52 | - | |
TIP4P/2005 | c | 0.31589 | 0.7749 | 0.9572 | 0.1546 | +0.5564 | -1.1128 | 104.52 | 52.26 |