. Author manuscript; available in PMC: 2024 Jan 8.

Published in final edited form as: J Phys Chem A. 2023 Nov 7;127(45):9530–9540. doi: 10.1021/acs.jpca.3c06090

Table 3:

Monomeric and dimeric equilibrium bond lengths in Å of the ground state (S₀), first excited state (S₁), and second excited state (S₂). The atoms numbering is shown in Figure 1.

	Monomer			Dimer
	S₀	S₁	S₁ - S₀	S₀	S₁	S₂	S₁-S₀	S₂-S₀

R(N1,1)	1.3435	1.3712	−0.0277	1.3447	1.3722	1.358	0.0275	0.0133
R(1,2)	1.3966	1.396	−0.0006	1.3966	1.3977	1.3974	0.0011	0.0008
R(2,3)	1.3938	1.4071	0.0133	1.3935	1.4069	1.4001	0.0134	0.0066
R(3,4)	1.3938	1.407	0.0132	1.3935	1.4069	1.4001	0.0134	0.0066
R(4,5)	1.3966	1.396	−0.0006	1.3966	1.3977	1.3974	0.0011	0.0008
R(5,N2)	1.3435	1.3712	−0.0277	1.3447	1.3722	1.358	0.0275	0.0133
R(N3,6)				1.3447	1.3451	1.358	0.0004	0.0133
R(6,7)				1.3966	1.3963	1.3974	−0.0003	0.0008
R(7,8)				1.3935	1.3936	1.4001	0.0001	0.0066
R(8,9)				1.3935	1.3936	1.4001	0.0001	0.0066
R(9,10)				1.3966	1.3963	1.3974	−0.0003	0.0008
r(10,N4)				1.3447	1.3451	1.358	0.0004	0.0133