Table 1
Eclipsed conformer of nitromethane: SAC-CI/Monopole phtoionization results including different sets of ionization potentials (I.P.) in electron-volts
State
Character of Ionized state
Intensity
I.P.
I.P. (exp)
I.P. Koopmans
1
2
A′
(n
O , 14)
−1
0.91128
11.045
11.07
a
/11.32
b
11.08
± 0.03
c
11.34
± 0.09
d
12.49
2
2
A′
(σ
O+CN , 15)
−1
0.91528
11.270
11.73
a
/11.73
b
13.54
1
2
A′′
(n
O , HOMO, 16)
−1
0.93227
11.510
13.85
a
/14.73
b
13.59
2
2
A′′
(π
NO , 13)
−1
0.90531
15.070
15.75
b
16.41
3
2
A′
(n,12)
−1
0.94911
15.939
*16.7
a
/17.45
b
17.11
4
2
A′
(π
NO , 11)
−1
0.90255
17.661
19.1
b
20.10
5
2
A′
(σ, 9)
−1
0.88468
17.969
20.11
3
2
A′′
(n
NO2 ,10)
−1
0.83490
18.039
20.61
6
2
A′
(15
→ 21) (n
O , HOMO, 16)
−1
0.00385
20.414
23.75
7
2
A′
(14
→ 21)(n
O , HOMO, 16)
−1
0.05856
20.745
8
2
A′
(σ
NO , 8)
−1
0.84184
20.992
9
2
A′
(12
→ 21) (n
O , HOMO, 16)
−1
0.00113
23.819
10
2
A′
(13
→ 21) (n
O )
−1
0.00951
24.119
11
2
A′
(14
→ 21)(π
NO )
−1
0.00582
24.574
12
2
A′
(13
→ 21) (σ
O+CN )
−1
0.01442
24.799
13
2
A′
(15
→ 21) (π
NO )
−1
0.01090
25.605
a
Experimental adiabatic I.P. Rabalais [35]
b
Experimental vertical I.P. Rabalais [35]
c
Experimental results Watanabe et al. [42]
d
Experimental results Kandel [25]
Photoionization Spectra and Ionization Potentials …
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