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. 2023 Feb 2;127(6):1445–1457. doi: 10.1021/acs.jpca.2c08023

Table 6. Energy Values (eV), Quantum Defects (δ), and Assignments of the Rydberg Series Converging to Ionic Electronic Ground (13a′)−12A, and First (12a′)−1A~2A′ Excited States of CH3NO2a Compared with Previous Workb.

(IE1)ad = 11.07 eV (13a′)−1
(IE2)ad = 11.73 eV (12a′)−1
En δ assignment En3 En δ assignment En3
(ns ← 13a′)       (ns ← 12a′)      
7.637 1.01 3s 7.531 8.38(3)(s) 0.98 3s 8.257
9.552 1.01 4s 9.541 10.251 0.97 4s 10.247
10.251 0.92 5s 10.170        
10.54(3)(b) 0.92 6s 10.493        
(np ← 13a′)       (np ← 12a′)      
8.420 0.73 3p 8.732 9.08(3)(s) 0.73 3p 9.126
9.77(0)(s) 0.76 4p 9.761 10.445 0.75 4p 10.439
10.315 0.75 5p 10.309        
10.583 0.71 6p 10.573        
8.803 0.55 3p′ 8.792 9.450 0.56 3p′ 9.315
9.91(1)(s) 0.57 4p′ 9.806 10.583 0.55 4p′ 10.493
10.39(3)(w) 0.52 5p′ 10.347        
10.629 0.45 6p′ 10.628        
(nd ← 13a′)       (np ← 12a′)      
9.379 0.16 3d 9.518 10.01(5)(s) 0.18 3d 10.066
10.14(6)(s) 0.16 4d          
10.498 0.12 5d          
10.66(5)(s) 0.20 6d          
a

(s) shoulder structure; (b) broad structure (the last decimal of the energy value is given in parentheses for these less-resolved features).

b

See text for details.