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THE AUTHOR
(1)
(2)
(3)
V = S 1 De [e2(RRe ) 2e(RRe ) ] [
C
D
+ 6 ](1 S)
3
R
R
Vsinglet
= S 1 De [2e2(RRe ) + 2e(RRe ) ]
R
+ 1 De [e2(RRe ) 2e(RRe ) ]dS
3C
6D
C
D
+(1 S)[ 4 + 7 ] + dS[ 3 + 6 ]
R
R
R
R
S=
(4)
2
2 2
2
2
2
(Rof
f R ) (Rof f 2R 3Ron )
dS = 12R
2
2 3
(Rof
f Ron )
2
2
2
2
(Rof
f R )(Ron R )
2
2 3
(Rof
f Ron )
H+D2
Li+Li2
v (row) vi (column) -1 +1
0
75
4
88 89
8
80 78
0
30
12
51 59
24
59 73
-2
72
63
70
79
+2
45
63
48
79
86
92