HSNC
























 








 









Nitrogen and Deuterium


Nuclear Quadrupole Coupling Constants

in Isothiofulminic Acid


 








 








 








Calculation of the N and D nqcc tensors was made here on ro and reSE structures derived by McGuire et al. [1].  These calculated nqcc's are compared with the experimental values [1] in Tables 1 and 2.  Structure parameters are given in Table 4, rotational constants in Table 5.


 








In Tables 1 and 2, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 








 








   








Table 1.  14N nqcc's in HSNC (MHz).  Calculation was made on the partial ro and reSE structures.
 
 











Calc ro
Calc reSE
Expt. [1]
 
 








14N Xaa
1.397
1.386

1.213(2)


Xbb - 0.885 -
0.876





Xcc - 0.512 -
0.511





|Xab|
0.315
0.316





 








Xxx - 0.928 -
0.919





Xyy - 0.512 -
0.511




Xzz
1.440
1.430





ETA - 0.289 -
0.286





z,a
7.73
7.81





a,NC








z,NC








 








 








 








   








Table 2.  Nitrogen and Deuterium nqcc's in DSNC (MHz).  Calculation was made on the partial ro and reSE structures.
 
 











Calc ro
Calc reSE
Expt. [1]











14N Xaa
1.384

1.374





Xbb -
0.873
-
0.863





Xcc -
0.512
-
0.511





|Xab|
0.358

0.358



 
 








2H Xaa -
0.052
-
0.053
-
0.05(1)



Xbb
0.147

0.150





Xcc -
0.095
-
0.096





|Xab|
0.039

0.040





 








Xxx -
0.060
-
0.061





Xyy -
0.095 -
0.096





Xzz
0.155

0.157





ETA
0.225

0.223





z,a
100.7

100.7





a,NC








z,NC








 








 








 







 

 


Table 3.  HSNC.  Molecular structure parameters. ( and degrees).   Interatomic angles are ab initio values.








 ro [1] reSE [1]







HS 1.327(2) 1.324(3)


SN 1.660(1) 1.661(2)


NC 1.175(2) 1.171(3)


HSN   95.37   95.37


SNC 173.7 173.7



 








 








[1] B.A.McGuire, M.-A.Martin-Drumel, S.Thorwirth, S.Brnken, V.Lattanzi, J.L.Neill, S.Spezzano, Z.Yu, D.P.Zaleski, A.J.Remijan, B.H.Pate, and M.C.McCarthy, Phys.Chem.Chem.Phys. 18,22693(2016).

 








 








HSCN HCNS
HNCS



HOCN HONC
HNCO HCNO


 








 









Table of Contents




Molecules/Nitrogen




Molecules/Deuterium




 








 













HSNC.html






Last Modified 18 Oct 2016