Nuclear Quadrupole Coupling Constants

in Thiophosphenous hydride


Calculation was made here of the deuterium nqcc tensor in HPS on the equilibrium structure of Halfen et al. [1].  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2.
In Table 1, the subscripts a,b,c refer to the principal axes of the inertia tensor, the subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
RSD is the calibration residual standard deviation for the B3LYP/6-31G(df,3p) model for calculation of the nqcc's.



Table 1.  Deuterium nqcc's in HPS (kHz).  Calculation was made on the re structure.


2H Xaa - 42.8
Xbb   91.5
Xcc - 48.6
|Xab|   40.8
RSD 1.1 (0.9 %)
Xxx - 54.3
Xyy - 48.6
Xzz 102.9
ETA - 0.0554
Øz,a 105.65
Øa,CD 105.21
Øz,CD    0.44


Table 2.  HPS Molecular structure parameters,  re [1] (Å and degrees). 
HP 1.4321(2)
PS 1.9287(1)
HPS 101.78(1)
[1] D.T.Halfen, D.J.Clouthier, L.M.Ziurys, V.Lattanzi, M.C.McCarthy, P.Thaddeus, and S.Thorwirth, J.Chem.Phys. 134,134302(2011). 



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Last Modified 9 April 2011