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.  Ø (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 Øz,u 57.43 Øu,HAs 56.22 Øz,HAs   1.21
	Table 3.  Structure parameters, re [1] (Å 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 (Å)    v (Å)    w (Å) 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.Bürger, 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.Møllendal, 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