AsH3






 









Arsenic and Deuterium


Nuclear Quadrupole Coupling Constants


in Arsine


 








 








 








Calculation of arsenic and deuterium nqcc's in arsine and arsenic trideuteride was made on the equilibrium  structure of Ulenikov et al. [1].  These results are compared with the experimental results in Tables 1 and 2.  Structure parameters and atomic coordinates are given in Tables 3 and 4.

 


 





In Table 2 for D, Xuu is the component of the nqcc tensor along the threefold symmetry axis.  Corresponding to the atomic coordinates given below in Table 4, Xvv and Xww are the components along the v- and w- axes for the D atom in the uv-plane.

In Tables 1 and 2, subscripts x,y,z refer to the principal axes of the nqcc tensor.  For D, the nqcc y-axis is chosen coincident with the w-axis.  (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.

 








 








   







Table 1. Arsenic nqcc's in AsH3 (MHz).  Calculation was made on the equilibrium structure [1].
   










Calc.
Expt. [5 - 8]
   







75As Xzz - 168.4 - 162.681(18)  [5]

 



-
162.756(45)  [6]





- 162.651(28)  [7]





- 162.58(11)    [8]





-
162.67(42)    [9]


 








 








 








   







Table 2. Arsenic and Deuterium nqcc's in AsD3.  Calculation was made on the equilibrium structure [1].
   










Calc.
Expt. [3]
   







75As/MHz Xzz - 168.4 - 164.76(11)

 







  2H/kHz Xuu
- 8.8




Xvv
55.3




Xww - 46.4




Xuv - 69.2



 







Xxx - 53.1




Xyy - 46.4




Xzz
99.5




ETA - 0.067




z,u
57.43




u,HAs
56.22




z,HAs
  1.21



 







 








 




Table 3.  Structure parameters, re [1] ( and degrees).

 





    re [1]   re [2]    re [3]   re [4] 







AsH 1.51130(11) 1.5111 1.513(2) 1.5109

HAsH 92.0775(40) 92.069 92.08(7) 92.189



 





 





 








 
















Table 4. Atomic coordinates,  re [1].
(More figures are show than are significant.)
 









   u ()
   v ()
   w ()









H - 0.770296
1.256139
0.0

H - 0.770296 - 0.628069 1.087848

As
0.070027
0.0
0.0


 








 








[1] O.N.Ulenikov, E.S.Bekhtereva, Yu.B.Yuhnik, and H.Brger, J.Mol.Struct. (2005).

[2] M.Carlotti, G.DiLonardo, and L.Fusina, J.Mol.Spectrosc. 102,310(1983).

[3] G.A.McRae, M.C.L.Gerry, M.Wong, I.Ozier, E.A.Cohen, J.Mol.Spectrosc. 123,321(1987).

[4] J.Demaison, H.Mllendal, and J.-C.Guillemin, J.Mol.Struct. 930,21(2009).

[5] G.Tarrago, V.Dana, J.-Y.Mandin, S.Klee, and B.P.Winnewisser, J.Mol.Spectrosc. 178,10(1996).

[6] L.Fusina, F.Scappini, and B.M.Dinelli, J.Mol.Spectrosc. 157,413(1993).

[7] F.Scappini and T.Oka, J.Mol.Spectrosc. 85,390(1981).

[8] D.A.Helms and W.Gordy, J.Mol.Spectrosc. 69,473(1978).

[9] Wm.B.Olsen, A.G.Maki, and R.L.Sams, J.Mol.Spectrosc. 55,252(1975).


 









 








AsP AsCl3 ND3 CD3Cl

CD3F CD3CN HCCCD3 BD3CO

 








 








Table of Contents




Molecules/Arsenic




Molecules/Deuterium





 













AsD3.html






Last Modified 30 Jan 2006