SnH3I
		Iodine
	Nuclear Quadrupole Coupling Constants
		in Iodostannane
	Table 1.  Iodine nqcc's in SnH3I (MHz).     Calc. Expt. [1]     127I eQq - 1265.5 - 1273(8)
	Table 2.  Iodostannane.  Molecular structure parameters (Å and degrees).  Derivation of this structure is explained by means of the g09 input file shown below. ro(SnI) [1] 2.674 ropt(SnH) 1.7053 ropt(ISnH) 107.54
		%Chk=SnH3I_opt001 %mem=2GB # B1LYP/gen pseudo=read popt SnH3I ro(SnI) of Wolf et al, def-2-TZV on Sn 0 1  H  Sn,1,B1  I,2,B2,1,A  H,2,B1,3,A,1,D,0  H,2,B1,3,A,1,-D,0       Variables:  B1=1.776  A=106.       Constants:  B2=2.674  D=120. H Sn I 0 **** H aug-cc-pVTZ **** @/users/wcbailey/Bases/6-311G(df)/I.gbs/N @/users/wcbailey/Bases/def2_TZVP/Sn.gbs/N --Link1-- %Chk=SnH3I_opt001 %mem=2GB # B1LYP/gen geom=check pseudo=read prop scf=tight SnH3I ro(SnI) of Wolf et al,  def-2-TZV on Sn 0 1 H Sn I 0 **** H 6-311G(d,p) **** @/users/wcbailey/Bases/6-311G(df)/I.gbs/N @/users/wcbailey/Bases/def2_TZVP/Sn.gbs/N
		Output is
		H  Sn,1,B1  I,2,B2,1,A  H,2,B1,3,A,1,D,0  H,2,B1,3,A,1,-D,0       Variables:  B1=1.70534677  A=107.54237293       Constants:  B2=2.674  D=120.
	[1] S.N.Wolf, L.C.Krisher, and R.A.Gsell, J.Chem.Phys. 55(5),2106(1971).
	CH3I		SiH3I		GeH3I
	Table of Contents
	Molecules/Iodine
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						Last Modified 20 Jan 2017