Chemistry Reference
In-Depth Information
The summation goes over all integer positive and negative multiples of
0.01 e
˚
3
. The entropy is then a positive number, which should be as small as
possible for the residual density distributed as uniformly as possible.
S
decreases
Fig. 6 RDA-plots (
left
) from a 42
48 grid and residual density contour representations of
the zero residual density value (
right
) from a 50
42
1 grid from refinements against experi-
mental data (
top
: IAM,
middle
: MM) and against ideal data (
bottom
). For simplicity, only the zero
residual density line is depicted in the contour plots
50
