To illustrate how this is achieved, let us write a ζ-matrix representative of ethane:
ð3:15Þ
and the corresponding D-vector:
D C 2 H 6 ¼
0:284
0:323
0:430
0:430
0:440
0:440
3:638
4:632
2
6
6
6
6
6
6
6
6
6
6
4
3
7
7
7
7
7
7
7
7
7
7
5
8Â1
;
ð3:16Þ
In order to compute the Frobenius distance between ethane and methane, we
enlarge the matrix representative of methane with ghost atoms to:
ð3:17Þ
which, in its D-form, can now be compared with the corresponding vector in
Eq. (3.16) for ethane (yielding a methane-ethane Frobenius distance of ca. 3.294).
62
C.F. Matta et al.