HSNC
		Nitrogen and Deuterium
	Nuclear Quadrupole Coupling Constants
	in Isothiofulminic Acid
	Calculation of the N and D nqcc tensors was made here on ro and reSE structures derived by McGuire et al. [1].  These calculated nqcc's are compared with the experimental values [1] in Tables 1 and 2.  Structure parameters are given in Table 4, rotational constants in Table 5.
	In Tables 1 and 2, subscripts a,b,c refer to principal axes of the inertia tensor; x,y,z to principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	Table 1.  14N nqcc's in HSNC (MHz).  Calculation was made on the partial ro and reSE structures.     Calc ro Calc reSE Expt. [1]     14N Xaa 1.397 1.386 1.213(2) Xbb - 0.885 - 0.876 Xcc - 0.512 - 0.511 |Xab| 0.315 0.316   Xxx - 0.928 - 0.919 Xyy - 0.512 - 0.511 Xzz 1.440 1.430 ETA - 0.289 - 0.286 Øz,a 7.73 7.81 Øa,NC Øz,NC
	Table 2.  Nitrogen and Deuterium nqcc's in DSNC (MHz).  Calculation was made on the partial ro and reSE structures.     Calc ro Calc reSE Expt. [1] 14N Xaa 1.384 1.374 Xbb - 0.873 - 0.863 Xcc - 0.512 - 0.511 |Xab| 0.358 0.358     2H Xaa - 0.052 - 0.053 - 0.05(1) Xbb 0.147 0.150 Xcc - 0.095 - 0.096 |Xab| 0.039 0.040   Xxx - 0.060 - 0.061 Xyy - 0.095 - 0.096 Xzz 0.155 0.157 ETA 0.225 0.223 Øz,a 100.7 100.7 Øa,NC Øz,NC
	Table 3.  HSNC.  Molecular structure parameters. (Å and degrees).   Interatomic angles are ab initio values.  ro [1] reSE [1] HS 1.327(2) 1.324(3) SN 1.660(1) 1.661(2) NC 1.175(2) 1.171(3) HSN   95.37   95.37 SNC 173.7 173.7
	[1] B.A.McGuire, M.-A.Martin-Drumel, S.Thorwirth, S.Brünken, V.Lattanzi, J.L.Neill, S.Spezzano, Z.Yu, D.P.Zaleski, A.J.Remijan, B.H.Pate, and M.C.McCarthy, Phys.Chem.Chem.Phys. 18,22693(2016).
	HSCN		HCNS		HNCS
	HOCN		HONC		HNCO		HCNO
	Table of Contents
	Molecules/Nitrogen
	Molecules/Deuterium
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						Last Modified 18 Oct 2016