Chemistry Reference
In-Depth Information
ε = -0.001
ε = -11
120
-0.4
100
-0.6
80
-0.8
60
ε = -0.25
40
ε = -8.5
-1.0
ε = -0.5
20
ε = -6.0
ε = -0.75
ε = -1.0
-1.2
0
ε = -0.999
0.0
0.2
0.4
0.6
0.8
1.0
0.0
0.2
0.4
0.6
0.8
1.0
x
A
x
A
FIGURE 2.13
The KBI
G
AA
for the same system as in Figure 2.8. The dots are the val-
ues calculated by the inversion of the KB theory. The continuous curves are calculated as
described in Section 2.7.3.
ε = -11
250
-1.1
200
-1.2
150
ε = -1.0
-1.3
ε = -0.75
100
ε = -8.5
ε = -0.5
ε = -0.25
-1.4
50
ε = -6.0
-1.5
0
ε = -0.001
ε = -0.999
0.0
0.2
0.4
0.6
0.8
1.0
0.0
0.2
0.4
0.6
0.8
1.0
x
A
x
A
FIGURE 2.14
The KBI
G
BB
for the same system as in Figure 2.8.
The interpretation of the results is sometimes straightforward, sometimes more
difficult. In most cases, we can interpret the sign and the magnitude of the KBI by
considering the split of the integral as follows (Ben-Naim 2006),
∞
∫
()
−
G
=
g
r
1
dr
=−
2
σ
+
A
(2.79)
αβ
αβ
αβ
αβ
−∞
where −2σ
αβ
is a result of the direct repulsion between the two particles α and β,
and
A
αβ
is due to the integration over distances beyond the hard-core diameters of
the particles. Clearly, the first term is negative and proportional to the size of the
