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Inner-shell single and double ionization potentials of aminophenol isomers
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10.1063/1.3624393
/content/aip/journal/jcp/135/8/10.1063/1.3624393
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/8/10.1063/1.3624393

Figures

Image of FIG. 1.
FIG. 1.

Optimized ground-state geometries of five aminophenol isomers: para-aminophenol (a); the A and B isomers of meta-aminophenol ((b) and (c), respectively); the A and B isomers of ortho-aminophenol ((d) and (e), respectively).

Image of FIG. 2.
FIG. 2.

K-shell single (a) and double (b) ionization potentials of para-aminophenol calculated using many-body Green's function methods at the ADC(4) and ADC(2) levels, respectively.

Image of FIG. 3.
FIG. 3.

Energy deviations, from the respective complete-basis-set limits (numbers below boxes), of the K-shell single and double ionization potentials of the para-aminophenol molecule computed with different basis sets at the ΔSCF level of theory.

Image of FIG. 4.
FIG. 4.

Calculated (ΔSCF/cc-pVQZ) K-shell single ionization potentials of the carbon atoms in the p-AP (a), m-AP(A, B) ((b) and (c), respectively), o-AP(A, B) ((d) and (e), respectively) molecules as well as in phenol (f), aniline (g), and benzene (grey dotted line). The letters above the lines describe the positions of the hydroxyl (without the prime) and amine groups (with the prime) relative to the core ionized carbon atom: para (p), meta (m), ortho (o), and ipso (i).

Image of FIG. 5.
FIG. 5.

Calculated (ΔSCF/cc-pVQZ) K-shell single (a) and double (b) ionization potentials related to the N 1s and O 1s vacancies in the aminophenol isomers: p-AP (green solid lines), m-AP(A,B) (red solid and dashed lines, respectively), and o-AP(A,B) (blue solid and dashed lines, respectively).

Image of FIG. 6.
FIG. 6.

Calculated (ΔSCF/cc-pVQZ) K-shell two-site double ionization potentials N/C of p-AP (a), m-AP (b), and o-AP (c). The vertical solid and dashed lines represent the energies of the A and B isomers, respectively. The carbon atoms are numerated as described in the caption of Table II.

Image of FIG. 7.
FIG. 7.

Calculated (ΔSCF/cc-pVQZ) K-shell two-site double ionization potentials O/C of p-AP (a), m-AP (b), and o-AP (c). The vertical solid and dashed lines represent the energies of the A and B isomers, respectively. The carbon atoms are numerated as described in the caption of Table II.

Image of FIG. 8.
FIG. 8.

Interatomic relaxation energies associated with the two-site double ionization potentials O/C and N/C in the aminophenol (a-e, a′-e′), phenol (f′) and aniline (f) molecules. The letters alongside of the lines point out on the position of the second, neutral, substituent group relative to the core ionized carbon atom (see the caption of Fig. 4 for designations).

Tables

Generic image for table
Table I.

Selected K-shell single and double IPs of the para-aminophenol molecule, the repulsion, relaxation and correlation energies as well as relativistic corrections calculated as described in the text. The 6-31G* basis set was used for the oxygen and nitrogen atoms. Carbons and hydrogens were described with the 6-31G basis sets. All values are in eV. The carbon C1 and C4 atoms are adjacent to the OH and NH2 groups, respectively.

Generic image for table
Table II.

K-shell single ionization potentials of five different aminophenol isomers calculated at the ΔSCF/cc-pVQZ level of theory. The corresponding orbital (–ε) and relaxation (R) energies are shown as well. All values are in eV. The carbon atoms are numerated in a clockwise manner starting from C1 adjacent to the OH group in all molecules. C2, C3, and C4 are adjacent to the NH2 group in o-AP, m-AP, and p-AP, respectively.

Generic image for table
Table III.

Selected K-shell double ionization potentials of the five different aminophenol isomers together with the excess (ER, underlined values) and interatomic (IR) relaxation energies calculated at the ΔSCF/cc-pVQZ level of theory. All values are in eV. The carbon atoms are numerated as described in the caption of Table II.

Generic image for table
Table IV.

Comparison of the DIPs (in eV) calculated with different methods and basis sets with the experimental values for small closed-shell molecules. The experimental results were taken from Refs. 6, 14, and 15.

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2011-08-22
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Inner-shell single and double ionization potentials of aminophenol isomers
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/8/10.1063/1.3624393
10.1063/1.3624393
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