HCI

























 









Iodine


Nuclear Quadrupole Coupling Constants


in Monoiodomethylene


 








 









Calculations of the 127I nqcc's in monoiodomethylene were made here on each ot the ab initio molecular structures shown below in Table 3.  These calculated nqcc's are shown in Tables 1 and 2 along the experimental Xaa [1], which is all that was determined.

 

 





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

RSD is the calibration residual standard deviation for the B1LYP/6-311G(df,p) model for calculation of the efg's/nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.

 








 







 
 








Table 1.  Iodine nqcc's in HCI (MHz).  [1] and [2] are references for the structures on which the calculations were made, see Table 3.
 










Calc [1]
Calc [2]
Expt. [1]
 








Xaa - 1095.4 -
 1119.9
 -
 1108.7(8)

Xbb
1272.0
1271.2



Xcc
- 177.4
- 151.4



Xab
  - 54.1
  - 69.2












RSD
15.2 (1.23 %)
15.2 (1.23 %)












Xxx
- 177.4
- 151.4



Xyy
1274.0
1273.3



Xzz - 1096.6 -
 1121.9



ETA
1.324
1.270



Øz,a
1.31
1.66



Øa,CI
2.63
2.59



Øz,CI
1.32
0.93













 


















 








Table 2.  Iodine nqcc's in HCI (MHz).  [3] and [4] are references for the structures on which the calculations were made, see Table 3.
 










Calc [3]
Calc [4]
Expt. [1]
 








Xaa - 1104.2 -
 1108.7
 -
 1108.7(8)

Xbb
1272.0
1271.6



Xcc
- 167.8
- 162.9



Xab
  - 62.1
  - 64.9












RSD
15.2 (1.23 %)
15.2 (1.23 %)












Xxx
- 167.8
- 162.9



Xyy
1273.6
1273.4



Xzz - 1105.8 -
 1110.5



ETA
1.303
1.293



Øz,a
1.49
1.56



Øa,CI
2.61
2.60



Øz,CI
1.12
1.04
























 



Table 3.  HCI Molecular structure parameters, ab initio (Å and degrees).








Ref [1]
 Ref [2] Ref [3] Ref [4]







HC
  1.106
  1.113
  1.109
  1.108

CI
  2.049
  2.076
  2.060
  2.065

HCI
  101.5
    99.3
  100.4
  100.0







Ref [1]  B3LYP/QZP

Ref [2]  CASPT2/VTZ (VTZ-PP basis for I)

Ref [3]  CCSD(T)-F12/VQZ-F12 (VQZ-PP-F12 basis for I)

Ref [4]  icMRCI(Q)-F12/VQZ-F12 (VQZ-PP-F12 basis for I)



 








 








[1] M.Nakajima and Y.Endo, J.Mol.Spectros. 362,25(2019).

[2] G.B.Bacskay, J.Phys.Chem. A 114,8625(2010).

[3] S.Nyambo, C.Karshenas, S.A.Reid, P.Lolur, and R.Dawes, J.Chem.Phys. 142,214304 (2015).

[4] S.Shan, P.Yan, X.Zhang, S.Yin, X.Y.H.Xu, and B.Yan, PCCP 19,17735(2017).

 








 














HCCl HCBr HSiCl HSiBr HGeCl HGeBr FSiCl DSiI

 








 








Table of Contents




Molecules/Iodine




 








 













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Last Modified 4 June 2019