0
100
200
300
-0.7
-0.5
-0.3
-0.1
0.1
0.3
0.5
0.7
Energy (kJ/mol)
R=3.05
0
100
200
300
-0.6
-0.4
-0.2
0
0.2
0.4
0.6
Energy (kJ/mol)
R=2.70
(a) AmH
+ -Am
0
100
200
300
-0.6
-0.4
-0.2
0
0.2
0.4
0.6
Energy (kJ/mol)
R=2.66
0
100
200
300
-0.8
-0.4
0
0.4
0.8
Energy (kJ/mol)
R=3.01
(b) ImH
+ -Im
0
50
100
150
200
0.8
1
1.2
1.4
1.6
1.8
2
Energy (kJ/mol)
R=2.77
0
50
100
150
200
250
300
0.8
1.2
1.6
2
2.4
Energy (kJ/mol)
R=3.12
(c) ImH
+
-Am
0
100
200
300
400
0.8
1
1.2
1.4
1.6
1.8
2
Energy (kJ/mol)
R=2.69
0
100
200
300
400
0.8
1.2
1.6
2
2.4
Energy (kJ/mol)
R=3.04
(d) AmH
+ -Wat
r ( )
x( )
x( )
r ( )
r ( )
r ( )
x( )
x( )
Fig. 3 Diagonal matrix elements, V
di
11 (blue line) and V
di
22 (red line), and non-diagonal matrix
element V
di
12 (yellow line) in diabatic potential matrix computed using obtained potential
parameters at some intermolecular distance R for a AmH
+ -Am, b ImH
+ -Im, c ImH
+ -Am, and
d AmH
+ -Wat
Construction of a Potential Energy Surface …
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