HSiCl
		Chlorine
	Nuclear Quadrupole Coupling Constants
		in Monochlorosilylene
	Calculation of the Cl nqcc tensor in monochlorosilylene was made here on the rz and rezstructures of Hostutler et al. [1], and on the CCSD(T)(ae)/cc-pCVQZ optimized structure of Coriani, et al. [2].  These are compared in Tables 1 and 2 with the experimental nqcc's of Lin et al. [3].
	In Tables 1 and 2, subscripts a,b,c refer to the principal axes of the inertia tensor.   Subscripts x,y,z refer to the principal axes of the nqcc tensor.  Ø (degrees) is the angle between its subscripted parameters.  ETA = (Xxx - Xyy)/Xzz.
	RSD is the residual standard deviation of calibration of the B1LYP/TZV(3df,2p) model for calculation of the nqcc's, which may be taken as an estimate of the uncertainty in the calculated nqcc's.
	Table 1.  35Cl nqcc's in H28SiCl (MHz).  Calculation was made on the rz and rez structures of Hostutler et al. [1], and on the ab initio re structure of Coriani et al. [2].     Calc. rz Calc. rez Calc. re Expt. [3]     Xaa - 27.21 - 27.00 - 27.06 - 27.303(3) Xbb 30.48 30.47 30.44 Xcc - 3.28 - 3.48 - 3.37 |Xab|   0.82   0.83   0.70   Xxx 30.50 30.49 30.44 Xyy - 3.28 - 3.48 - 3.37 Xzz - 27.22 - 27.01 - 27.07 ETA - 1.241 - 1.258 - 1.249 Øz,a 0.82 0.82 0.69 Øa,SiCl 1.68 1.66 1.67 Øz,SiCl 0.86 0.84 0.98
	Table 2.  37Cl nqcc's in H28SiCl (MHz).  Calculation was made on the rz and rez structures of Hostutler et al. [1],  and on the ab initio re structure of Coriani et al. [2].     Calc. rz Calc. rez Calc. re Expt. [3]     Xaa - 21.44 - 21.28 - 21.33 - 21.521(3) Xbb 24.02 24.02 23.99 Xcc - 2.58 - 2.74 - 2.66 |Xab|   0.64   0.64   0.54   Xxx 24.04 24.03 23.99 Xyy - 2.58 - 2.74 - 2.66 Xzz - 21.45 - 21.28 - 21.33 ETA - 1.241 - 1.258 - 1.249 Øz,a 0.81 0.82 0.69 Øa,SiCl 1.68 1.66 1.67 Øz,SiCl 0.86 0.84 0.98
	Table 3.  HSiCl.  Molecular structure parameters, rz [1], rez [1], and ab initio re [2] (Å and degrees).       rz    rez    re HSi 1.5275(10) 1.515(2) 1.51469 SiCl 2.0747(2) 2.0700(3) 2.07122 HSiCl   94.97(11)   95.0(1)   95.303
	[1] D.A.Hostutler, N.Ndiege, D.J.Clouthier, and S.W.Pauls, J.Chem.Phys. 115,5485(2001).
	[2] S.Coriani, D.Marchesan, J.Gauss, C.Hättig, T.Helgaker, and P.Jørgensen, J.Chem.Phys. 123,184107(2005).
	[3] W.Lin, S.E.Novick, M.Fukushima, and W.Jäger, J.Phys.Chem. A 106,7703(2002).
	A.Rizzo, C.Puzzarini, S.Coriani, and J.Gauss, J.Chem.Phys. 124,064302(2006).  CCSD(T) caculation of the nuclear quadrupole coupling constants.
	B.P.Prascher, R.M.Lucente-Schultz, and A.K.Wilson, Chem.Phys. 359,1(2009).  CCSD(T) optimization of the molecular structure.
	HSiBr		SiCl		SiH3Cl		SiHCl3
	SiCl2		SiH2Cl2		SiF3Cl		SiF3Cl
	Table of Contents
	Molecules/Chlorine
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						Last Modified 27 Jan 2008