HPO




 





 





 





 









Deuterium


Nuclear Quadrupole Coupling Constants


in Phosphine Oxide



 








 








 








Calculation was made here of the deuterium nqcc tensor in HPO on the equilibrium structure of Ozeki and Saito [1].  These calculated nqcc's are given in Table 1.  Structure parameters are given in Table 2.  Calculated and experimental centrifugal distortion constants are compared in Table 3.


 








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.  (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 HPO (kHz).  Calculation was made on the re structure.
   










  Calc.
Expt.
   







2H Xaa
- 34.2





Xbb
  80.7





Xcc
- 46.5




|Xab|
  50.6




 







RSD
1.1 (0.9 %)



 







Xxx
- 53.3




Xyy
- 46.5




Xzz
  99.8





ETA - 0.0680




z,a
69.30




a,CD
69.15




z,CD
  0.15



 







 








 








 







 



Table 2.  HPO Molecular structure parameters,  re [1] ( and degrees). 
 

HP 1.455(7)
PO 1.4800(9)
HPO 104.57






 








 














Table 3.  HPO Quartic Centrifugal Distortion Constants (MHz)








HPO
Calc *
Calc **
   Expt [1]








Delta_J
0.0236
0.0247
0.025456(38)


Delta_JK
0.833
0.805
0.88650(28)


Delta_K
21.7
21.4
  ---


delta_j
0.00178
0.00180
0.002004(33)


delta_k
0.476
0.463
0.571(20)


 





2HPO





 





Delta_J 0.0212
0.0219
0.022839(26)


Delta_JK 0.614
0.592
0.64216(20)


Delta_K 6.24
6.21
4.4(38)


delta_j 0.00286
0.00286
0.003168(26)


delta_k 0.368
0.360
0.405(21)








* B3LYP/cc-pVTZ     ** MP2/cc-pVTZ




 









 









[1] H.Ozeki and S.Saito, J.Mol.Spectrosc. 219,305(2003). 

 








 









HPS

PH3






 









 








Table of Contents




Molecules/Deuterium




 








 













HPO.html






Last Modified 2 Oct 2013