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 Canè 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.  Ø (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 Øz,u 58.77 Øu,HAs 57.20 Øz,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] (Å and degrees).
				PH		1.411785(57)
				HPH		93.4252(68)
	Table 5. Atomic coordinates:  PD3    u (Å)    v (Å)    w (Å) H - 0.6400 1.1866 0.0 H - 0.6310 - 0.5933 ± 1.0277 P 0.1248 0.0 0.0
	[1] E.Canè, L.Fusina, H.Brüger, W.Jerzembeck, S.Brünken, 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)  Å, 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)  Å, 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