Modification of spectral properties of the PAH cations upon cluster formation

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Volume 711 (July 2026)

A&A, 711 (2026) A171

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Table A.1

Calculated wavelengths of electronic transitions.

state (n)	λ (nm)	oscilator strength
Np⁺
1	1100	0
2	581	0.053
3	417	0.006
4	362	0
5	355	0
6	346	0.064
An⁺
1	807	0
2	643	0.109
3	534	0.008
4	414	0
5	392	0.058
6	321	0
7	312	0
8	309	0.010
HBC⁺
1	8812	0
2	2374	0.038
3	831	0
4	797	0
5	774	0
6	740	0.034
7	734	0.039
8	697	0.087
9	454	0.008
10	451	0
${Np}_{2}^{+}$ $Mathematical equation: ${\rm{Np}}_2^ + $$
1	826	0
2	803	0.143
3	758	0
4	528	0.025
5	528	0.025
6	441	0.003
7	441	0.003
8	322	0
9	320	0
10	320	0.001
11	320	0.001
10	309	0
11	309	0
${An}_{2}^{+}$ $Mathematical equation: ${\rm{An}}_2^ + $$
1	1218	0.099
2	698	0
3	662	0.001
4	644	0
5	637	0.002
6	603	0.042
7	531	0.040
8	422	0
9	407	0.005
10	390	0.017
11	386	0.018
${HBC}_{2}^{+}$ $Mathematical equation: ${\rm{HBC}}_2^ + $$
1	3378	0.001
2	3252	0
3	2124	0.067
4	1623	0.031
5	1514	0
6	830	0.003
7	749	0.001
8	736	0.007
9	723	0.044
10	689	0.001
11	669	0.001
12	659	0.010
13	630	0.002
14	630	0
15	606	0.003

Notes. Calculations performed in the Franck-Condon point corresponding to D_n(0) ← D₀(0) electronic transitions in PAH cations and their clusters at TD-B3LYP/6-31+g*//BP86+D3/def2TZVP level of theory. Transitions with a considerable spin contamination (< S² > above 1.5) are omitted.

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