HNSiO
	Nitrogen
	Nuclear Quadrupole Coupling Constants
		in Silaisocyanic Acid
	Calculations of the 14N nqcc's in HNSiO was made on a molecular structure given by ropt(1) =  fc-ccsd(T)/cc-pV(T+d)Z optimization and ropt(2) = all-electron CCSD(T)/cc-pwCVQZ optimization [1].  These calculated nqcc's are compared with the experimental result in Table 1.  Structure parameters are given in Table 2.
	In Table 1, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts x,y,z to the principal axes of the nqcc tensor.  The nqcc y-axis is chosen coincident with the inertia c-axis, these are perpendicular to the plane of the molecule.  Ø (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.
	Table 1.  Nitrogen nqcc's in HNSiO (MHz).  Calculation was made on the ropt(1) and ropt(2)  structures.      ropt(1) ropt(2) Expt. [1]     Xaa 2.223 2.179 1.974(3) Xbb - 0.176 - 0.274 Xcc - 2.046 - 1.905 |Xab| 0.079 0.028   Xxx - 0.179 - 0.274 Xyy - 2.046 - 1.905 Xzz 2.225 2.179 ETA 0.839 0.0748 Øz,a 1.89 0.748
	Table 2.  HNSiO structure parameters (Å and degrees).    ropt (1)  ropt (2) HN 1.0078 1.0041 NSi 1.5780 1.5613 SiO 1.5181 1.5088 HNSi 127.64 131.40 NSiO 166.24 166.66
	[1] S.Thorwirth, V.Lattanzi, and M.C.McCarthy, J.Mol.Spectrosc. 310,119(2015).
	HNCO		HNCS		HNCSe		HNSO
	Table of Contents
	Molecules/Nitrogen
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						Last Modified 31 Dec 2014