NNOH+

HNNO+

 


























 








 









Nitrogen


Nuclear Quadrupole Coupling Constants

in Protonated Nitrous Oxide

 








 








 








Calculation of the N nqcc tensors in each of the above protonated nitrous oxides was made on molecular structures given by CCSD(T)/cc-pwCV5Z optimization [1].   Calculated nqcc's are compared with the experimental values [1,2] in Tables 1 and 2.  Structure parameters are given in Table 3.

 








 








   







Table 1.  Nitrogen nqcc's in NNOH+ (MHz).  Calculation was made on the CCSD(T)/cc-pwCV5Z structure.
   











Calc.
Expt. [2]
   







14N(outer)
Xaa -
 3.331
 -
 3.330(4)



Xbb
2.656





Xcc
0.675





|Xab|
0.106



 







14N(inner)
Xaa
1.076
0.949(6)



Xbb -
 0.760





Xcc -
 0.316





|Xab|
0.430



 








 








  








   







Table 2.  Nitrogen nqcc's in HN(1)N(2)O+ (MHz).  Calculation was made on the CCSD(T)/cc-pwCV5Z structure.
   











Calc.
Expt. [1]
   







14N(1)
Xaa
2.736
2.737(4)



Xbb -
 1.507





Xcc -
 1.229





|Xab|
0.212



 







14N(2)
Xaa -
 0.567
 -
 0.424(8)



Xbb
0.792





Xcc -
 0.225





|Xab|
0.763



 








 








 







 

 


Table 3.  Molecular structure parameters (Å and degrees).  CCSD(T)/cc-pwCV5Z optimization [1].

 





NNOH+ HNNO+







HN
1.0259


HO 0.9860


NN 1.1040
 1.1454


NO 1.2700
 1.1335


HNN
132.14


HON
 108.38


NNO
 172.05
 170.48


NNOH
 180.


HNNO
180.



 








 








[1] M.C.McCarthy, O.Martinez Jr., K.N.Crabtree, V.Lattanzi, S.E.Novick, and S.Thorwirth,  J.Phys.Chem. A, 117,9968(2013).

[2] M.C.McCarthy, and P.Thaddeus, J.Mol.Spectrosc. 263,71(2011).

 








 








NNO
 NNS
 NNH+


 








 








Table of Contents




Molecules/Nitrogen




 








 













HNNO+_NNOH+.html






Last Modified 11 April 2013