Isomers
q
C( c )
q
Ag(c)
WBI
C-C
WBI
C-Ag
WBI
C( c )
WBI
Ag(c)
C
∞v
C
2
HAg 1N
-0.55
+0.66
2.98
0.64
3.63
0.68
C
∞v
C
2
HAg- 1A
-0.46
-0.23
2.95
0.40
3.37
0.45
C
s
C
2
HAg
2
2N
-0.48
+0.38
2.95
0.59
3.57
0.94
C
∞v
C
2
HAg
2
- 2A
-0.44
+0.22
2.94
0.50
3.53
1.27
C
2v
C
2
HAg
3
3N
-0.49
+0.21
2.94
0.59
3.62
1.37
C
2v
C
2
HAg
3
- 3A
-0.43
+0.17
2.94
0.54
3.56
1.40
C
s
C
2
HAg
4
4N
-0.50
+0.21
2.83
0.41
3.55
1.39
C
s
C
2
HAg
4
- 4A
-0.44
+0.23
2.94
0.53
3.57
1.36
Table 1:
Calculated natural atomic charges(q/|e|), wiberg bond indexes(WBI), and total atomic bond orders of the ground states of C
2
HAg
n
0/-
(n=1-4) clusters at B3LYP Level. Ag(c) and C(c) represents atoms connected with C or Ag.
