Biomedical Engineering Reference
In-Depth Information
transitions for the three non-equivalent C sites. Finer structure attributed to vibrational features
is clearly visible [
5
].
(b)
The C RAE spectra reported in binding energy scale of the final
singly charged ion state. The vertical bars labelled from 1 to 9 represent the selected RAE
transitions discussed in section 3.
(c)
Photoelectron spectrum measured at 30 eV photon energy.
The assignment of the four lowest ionic states is also reported in the figure (see also Table
10.2
and
Fig.
10.4
)[
7
]
Fig. 10.3
For the pyrimidine molecule
(a)
C(1 s) NEXAFS spectrum in the region of the
Table 10.2
Experimental and theoretical [
7
,
9
] binding energies, assignment and corresponding
Mulliken population of the four lowest valence shell states of pyrimidine
MO
Mulliken population
Experiment (eV)
OVGF//cc-pVTZ
n
N
N
1;3
(66.8%); C
4;6
(16.8%)
9.73
˙
0.02
9:79
3
C
5
(42.9%); C
2
(22.2%); C
4;6
(19.4%);
N
1;3
(15.4%)
10.53
˙
0.02
10:38
2
N
1;3
(65.8%); C
4;6
(33.8%)
11.20
˙
0.20
11:30
n
N
C
N
1;3
(57.6%); C
4;6
(13.8%); C
5
(13.4%);
11.4
˙
0.30
11:31
Fig.
10.3
, where the three RAE spectra corresponding to the decay of the C
2
;
C
4=6
s
1
/
and C
5
.1
excited states of pyrimidine are reported on the binding energy
scale of the final state and compared to the PES spectrum obtained in the direct
photoionisation. The three RAE spectra are different among each other and with
respect to the PES spectrum.
