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

Table 2. Energy Positions (in eV) of Progressions and Vibrational Analysis of Features Observed in the Photon Energy Range 7.3–8.3 eV of CH3NO2.

energya assignment ΔE3′) ΔE4′) ΔE5′) ΔE8′) ref (3)
3s(14a′) ← OCN(12a)
7.382 000          
7.41(5)(s,w) 8n          
7.420 801       0.038  
7.453 501     0.071    
7.464 5n          
7.48(3)(s) 401   0.103      
7.50(1)(s,w) 501 + 80/8n+1   0.086   0.048  
7.51(2)(s) 801 + 40   0.092      
7.51(9)(s) 502/30 0.139   0.066    
7.530 5n+1     0.066   7.531
7.53(9)(s) 501 + 40   0.086      
7.565 502 + 80/301 + 80       0.046 7.563
7.57(9)(s) 402   0.096      
7.58(6)(s) 503     0.067    
7.595 501 + 40 + 801/8n+2/5n+2   0.094 0.065 0.056 7.594
7.623 801 + 40   0.111   0.044 7.622
7.637 501 + 40/3s(14a′) ← O(12a)   0.098      
7.65(6)(s) 504/30 0.137   0.070   7.656
7.679 403/50 + 402 + 80/8n+3   0.100/0.084   0.042 7.675
7.69(9)(s) 502 + 40     0.062   7.692
7.718 505   0.095 0.062   7.715
7.73(7)(s) 501 + 40   0.100     7.742
7.766 501 + 40 + 801/8n+4   0.087   0.029 7.769
7.77(6)(s) 404   0.097      
7.82(0)(s) 801 + 40   0.102     7.820
7.78(3)(s) 506/30 0.127   0.065    
  Inline graphic 0.134 0.096 0.066 0.043  
3py(15a′) ← n̅O(13a) + 3px/σCN (16a′) ← n̅O(13a′)
7.66(3)(s) 000          
7.766 401   0.103     7.769
7.718 501     0.055    
7.82(5)(b) 501 + 40   0.107     7.820
7.870 402   0.104     7.869
7.92(5)(b) 501 + 40   0.100     7.918
7.97(3)(s,w) 403   0.103     7.974
8.01(7)(s,w) 501 + 40   0.092     8.023
8.07(7)(s,w) 404   0.104     8.078
  Inline graphic   0.102 0.055    
a

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