NH2 Radical

















 












 








Nitrogen

Nuclear Quadrupole Coupling Constants


in Amidogen Radical


 








 








 








 

 







Table 1.  14N nqcc's in NH2 Radical (MHz).  Calculation was made on ropt structures given by (1) MP2/aug-cc-pVTZ,  (2) MP2/aug-cc-pVQZ, and (3) MP2/aug-cc-pV5Z optimization.
 

 









ropt(1)
ropt(2)
ropt(3)
Expt. [1]
 

 







Xaa
0.449
0.447
0.448
0.366(31)

Xbb -
 3.764
 -
 3.781
 -
 3.784
 -
 3.833(37)

Xcc
3.315
3.333
3.336
3.466(24)

 
 







RMS
0.107 (4.2 %)
0.095 (3.7 %)
0.093 (3.6 %)



 










 








 








 

 







Table 2.  14N nqcc's in NH2 Radical (MHz).  Calculation was made on ropt structures given by (1) MP2/aug-cc-pVTZ,  (2) MP2/aug-cc-pVQZ, and (3) MP2/aug-cc-pV5Z optimization.
 

 









ropt(1)
ropt(2)
ropt(3)
Expt. [2]
 

 







Xaa
0.449
0.447
0.448
0.322(41)

Xbb -
 3.764
 -
 3.781
 -
 3.784
 -
 3.809(47)

Xcc
3.315
3.333
3.336
3.487

 
 







RMS
0.126 (5.4 %)
0.116 (5.0 %)
0.115 (4.9 %)



 










 








 



Table 3.  NH2 Molecular structure parameters (Ċ and degrees).  (1) MP2/aug-cc-pVTZ,  (2) MP2/aug-cc-pVQZ, and (3) MP2/aug-cc-pV5Z ropt structures.
 





ropt(1) ropt(2) ropt(3)






NH
 1.0221
 1.0202
 1.0200

HNH
 103.16
 103.29
 103.34


 








 








 



Table 4.  NH2 Rotational constants (MHz).  (1) MP2/aug-cc-pVTZ,  (2) MP2/aug-cc-pVQZ, and (3) MP2/aug-cc-pV5Z ropt structures, and experimental [1]
 




ropt(1) ropt(2) ropt(3) Expt. [1]





     A
 710 864.
 715 658.
 716 679.
 710 302.1319(250)
     B
 390 962.
 391 704.
 391 625.
 388 288.8718(1491)
     C
 252 237.
 253 148.
 253 242.
 245 013.9544(1316)


 







 








[1] H.S.P.Müller, H.Klein, S.P.Belov, G.Winnewisser, I.Morino, K.M.T.Yamada, and S.Saito, J.Mol.Spectrosc. 195,177(1999).

[2] M.Tonooka, S.Yamamoto, K.Kobayashi, and S.Saito, J.Chem.Phys. 106,2563(1997).

 








 








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Molecules/Nitrogen




 








 













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Last Modified 20 April 2013