Chemistry Reference
In-Depth Information
TABLE 4
Bio-structural spatial energy parameters (eV).
Series
number
ɇ
ɋ
N
O
CH
CO
NH
C-NH
2
C-CH
3
<Ɋ
E
>
α
I
9.0644
(1S
1
)
8.7582
(2Ɋ
1
)
9.780
(2Ɋ
1
)
9.4166
(2Ɋ
1
)
9.7979
(2Ɋ
1
)
9.1330
(2S
2
2Ɋ
2
-1S
1
)
8.4405
(2Ɋ
2
-2Ɋ
2
)
8.4687
(2Ɋ
2
-1S
1
)
9.1281
(2Ɋ
2
-1S
1
)
8.8844
2S
1
2Ɋ
1
ɝ
-
(2Ɋ
3
-1S
1
)
9.2479
2S
1
2Ɋ
1
ɝ
-
(2S
2
2Ɋ
2
-1S
1
)
9.1018
0.34-7.54
II
12.792
(1S
1
)
13.066
(2P
2
)
11.715
(1S
1
)
11.985
(2P
1
)
11.757
(2P
1
)
11.679
(2S
2
2Ɋ
2
-1S
1
)
12.081
(2S
2
2Ɋ
2
-1S
1
)
12.315
(2S
2
2Ɋ
2
-2P
2
)
12.632
(2S
2
2Ɋ
3
-1S
1
)
11.693
2S
2
2Ɋ
2
-(2P
3
-1S
1
)
12.181
2S
2
2Ɋ
2
-(2S
2
2P
2
-1S
1
)
12.173
0.07-7.08
III
17.132
(1S
1
)
16.769
(2P
2
)
17.435
(2S
1
2Ɋ
1
)
16.747
(2P
2
)
17.967
(2P
2
)
ɋ and ɇ blocks
16.576
(2S
2
2Ɋ
2
-2P
4
)
N and ɇ blocks
C and Nɇ
2
blocks
C and Nɇ
2
blocks
17.104
0.16-4.92
Note:
The
designations of interacting orbitals are given in brackets.
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