|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SiH2I2 |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Iodine |
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in Diiodosilane |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Iodine nqcc's in diiodosilane, as well as an ro structure, were determined by Arsenault at al. [1].
|
|
|
|
|
|
|
|
|
|
|
|
|
Calculation was made here of the 127I nqcc tensors on ro and rg (GED) [2] molecular structures.
These calculated nqcc's are compared with the experimental values 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; 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 molecular symmetry plane.
Ø (degrees) is the angle between its subscripted
parameters. ETA = (Xxx - Xyy)/Xzz. |
|
|
RMS is the root
mean square difference between calculated and experimental diagonal
nqcc's (percentage of the average of the magnitudes of the experimental
nqcc's). RSD is the calibration residual standard deviation for
the B1LYP/6-311G(df,p) model
for calculation of the iodine efg's/nqcc's.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
Table 1. 127I nqcc's in 28SiH2I2 (MHz). Calculation was made on ro and rg molecular structures. |
|
| |
|
|
|
|
|
|
|
|
|
|
|
Calc / ro |
|
Calc / rg |
|
Expt. [1]
|
|
| |
|
|
|
|
|
|
|
|
|
Xaa |
-
|
703.8
|
-
|
694.7
|
-
|
693.754(1)
|
|
|
Xbb |
|
31.1
|
|
26.2
|
|
36.871(1)
|
|
|
Xcc |
|
672.7
|
|
668.5
|
|
656.883(1)
|
|
|
|Xab| |
|
838.7
|
|
859.5
|
|
856.883(1)
|
|
|
|
|
|
|
|
|
|
|
|
RMS
|
|
11.3 (2.4 %)
|
|
9.1 (2.0 %)
|
|
|
|
|
RSD |
|
15.2 (1.2 %) |
|
15.2 (1.2 %) |
|
|
|
|
|
|
|
|
|
|
|
|
|
Xxx |
|
579.3
|
|
597.8
|
|
602.4576(20)
|
|
|
Xyy |
|
672.7
|
|
668.5
|
|
656.8830(10)
|
|
|
Xzz |
-
|
1252.0
|
-
|
1266.3
|
-
|
1259.3406(20)
|
|
|
ETA |
|
0.0746
|
|
0.0558
|
|
0.0432174(18)
|
|
|
Øz,a |
|
33.17
|
|
33.62
|
|
|
|
|
Øa,SiI |
|
34.36
|
|
34.60
|
|
|
|
|
Øz,SiI |
|
1.19
|
|
0.98
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table 2. 28SiH2I2 Structure parameters, ro [1] and rg [2] (Å and degrees).
|
| |
|
|
|
|
| ro
|
rg
|
|
SiI
|
2.4236(19)
|
2.423(1)
|
|
SiH
| 1.475(21)
|
1.470(11)
|
|
ISiI
|
111.27(13)
|
110.8(2)
|
|
ISiH
|
105.9(19)
|
107.3(13)
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1]
E.A.Arsenault, D.A.Obenchain, W.Orellana, and S.E.Novick, Abstract
FB02, 72nd ISMS, Champaign-Urbana, Illinois, 2017; J.Mol.Spectrosc.
338,72(2017). |
|
|
[2] A.B.Altabef and H.Oberhammer, J.Mol.Struct. 641,259(2002).
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SiH3I |
SiF3I |
(CH3)3SiI |
CH3SiH2I
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Iodine |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SiH2I2html |
|
|
|
|
|
|
Last
Modified 21 May 2017 |
|
|
|
|
|
|
|
|
|
|