|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SiS |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Sulfur |
|
|
|
Nuclear
Quadrupole Coupling Constants |
|
|
|
in
Silicon Sulfide |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| |
|
|
|
|
|
|
|
|
|
Table 1. 33S nqcc's
in SiS (MHz). |
|
| |
|
|
|
|
|
|
|
|
|
|
Calc. [a] B3LYP/6-311G(3df,3p)
model. |
|
|
|
Calc. [b] B3LYP/TZV+(3df,3p)
model. |
|
|
|
|
|
|
|
|
|
|
|
|
|
Calc. [a]
|
|
Calc. [b] |
|
Expt. [1,2] |
|
| |
|
|
|
|
|
|
|
|
|
Xzz |
|
10.81 |
|
10.58 |
|
11.07684(148) [1] |
|
|
|
|
|
|
|
|
10.90(20) [2] |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Bond length, re(SiS) =
1.9293141 Å [3]. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
[1] H.S.P.Müller, M.C.McCarthy,
L.Bizzocchi, H.Gupta, S.Esser, H.Lichau, M.Caris, F.Lewen, J.Hahn,
C.Delgi Esposti, S.Schlemmer, and P.Thaddeus, PCCP 9,1579(2007). |
|
|
[2] J.Hoeft, F.J.Lovas,
E.Tiemann, and T.Törring, J.Chem.Phys. 53,2736(1970). |
|
|
[3] J.Hoeft, F.J.Lovas,
E.Tiemann, and T.Törring, Z.Naturforsch. 24a,1422(1969). |
|
|
|
|
|
|
|
|
|
|
|
|
M.E.Sanz, M.C.McCarthy, and
P.Thaddeus, J.Chem.Phys. 119,11715(2003): re(28Si32S)
= 1.9293214(6) Å, re(28Si34S)
= 1.9293197(6) Å, re(29Si32S)
= 1.9293201(6) Å, re(30Si32S)
= 1.9293188(6) Å. |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
CS |
GeS |
SnS |
SiO |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Table of Contents |
|
|
|
|
|
Molecules/Sulfur |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
SiS.html |
|
|
|
|
|
|
Last
Modified 8 Oct 2007 |
|
|
|
|
|
|
|
|
|
|