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.  Ø (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 Øz,a 69.30 Øa,CD 69.15 Øz,CD   0.15
	Table 2.  HPO Molecular structure parameters,  re [1] (Å 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