PD3






 









Deuterium


Nuclear Quadrupole Coupling Constants


in Phosphorus Trideuteride


 








 








 








Calculation of the deuterium nqcc's in phosphorus trideuteride was made on the equilibrium  structure of Can et al. [1].  The results are given in Tables 1 - 3.  Structure parameters and atomic coordinates are given in Tables 4 and 5.

 


 





Coordinate Systems

In Table 1, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 3, Xvv and Xww are the components along the v- and w- axes for the D atom in the uv-plane.

The subscripts x,y,z refer to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the w-axis.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

In Tables 2 and 3, a,b,c are principal axes of the inertia tensor.

 








 








   







Table 1. Deuterium nqcc's in PD3 (kHz).  Calculation was made on the equilibrium structure [1].
   










Calc.
Expt.

 







  2H Xuu
- 14.9




Xvv
  69.1




Xww
- 54.2




Xuv
- 80.5



 







Xxx
- 63.7




Xyy
- 54.2




Xzz
117.9




ETA - 0.081




z,u
58.77




u,HAs
57.20




z,HAs
  1.57



 







 







   








   







Table 2. Deuterium nqcc's in PHD2 (kHz).  Calculation was made on the equilibrium structure [1].
   










Calc.
Expt.

 







  2H Xaa
  38.2




Xbb
  19.9




Xcc
- 58.1




|Xab| *
  85.8




|Xac|
  18.8




|Xbc|
  10.8



 







 








* The algebraic sign of the product XabXacXbc is positive.

 








 








   







Table 3. Deuterium nqcc's in PH2D (kHz).  Calculation was made on the equilibrium structure [1].
   










Calc.
Expt.

 







  2H Xaa
115.3




Xbb
- 54.2




Xcc
- 61.1




|Xac|
  21.6



 







 








 








Table 4.  Structure parameters, re [1] ( and degrees).

  








 

PH 1.411785(57)

 

HPH 93.4252(68)

 








 
















Table 5. Atomic coordinates:  PD3











   u ()
   v ()
   w ()









H - 0.6400
1.1866
0.0

H - 0.6310 - 0.5933 1.0277

P
0.1248
0.0
0.0


 








 








[1] E.Can, L.Fusina, H.Brger, W.Jerzembeck, S.Brnken, F.Lewen, and G.Winnewisser, J.Mol.Spectrosc. 215,1(2002).

 








O.N.Ulenikov, E.S.Bekhtereva, G.A.Onopenko, and E.A.Sinitsin, J.Mol.Spectrosc. 216,252(2002)  re structure:  PH = 1.416776(164)  , HPH = 93.56(29)o.

K.Kijima and T.Tanaka, J.Mol.Spectrosc. 89,62(1981): re structure.

G.A.McRae, M.C.L.Gerry, and E.A.Cohen, J.Mol.Spectrosc, 116,58(1986).  re structure:  PH =  1.413(2)  , HPH = 93.45(9)o.

 









 








ND3 AsD3 CD3F CD3Cl

CD3CN HCCCD3 BD3CO


 








 








Table of Contents




Molecules/Deuterium





 













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Last Modified 9 May 2009