MSH, M = Li, Na, K
































 









Lithium, Sodium, Potassium



Nuclear Quadrupole Coupling Constants


in Metal Hydrosulfide



 








 








 








Lithium, sodium, and potassium Xaa's were measured in MSH by Bucchino et al. [1].  

 








Calculation of the metal nqcc tensors was made on the ro structures of Janczyk and Ziurys [2] for LiSH and NaSH, and of Ref [1] for KSH.   These nqcc's are compared with the limited experimental values in Table 1 - 3.  Structure parameters are given in Table 4.

 








In Table 1 - 3, subscripts a,b,c refer to the principal axes of the inertia tensor, subscripts 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 plane of the molecule.  (degrees) is the angle between its subscripted parameters. ETA = (Xxx - Xyy)/Xzz.

RSD is the calibration residual standard deviation for the model for calculation of the nqcc's. 

 








 








   







Table 1.  Lithium nqcc's in LiSH (MHz).  Calculation was made on the ro structure.
   










Calc.
Expt. [1]
   







7Li Xaa
0.2567
0.262(46)



Xbb -
0.1813




Xcc - 0.0754




|Xab|
0.0081



 







RSD
0.0030 (1.4 %)



 







Xxx - 0.1814




Xyy - 0.0754




Xzz
0.2569




ETA -
0.4126




z,a
1.06




a,LiS
1.39





z,LiS
0.33




 







 








 









   







Table 2.  Sodium nqcc's in NaSH (MHz).  Calculation was made on the ro structure.
   










Calc.
Expt. [1]
   







23Na Xaa -
5.118 -
5.232(26)



Xbb
3.341




Xcc
1.777




|Xab|
0.146



 







RSD
0.049 (1.1 %)



 







Xxx
3.343




Xyy
1.777




Xzz -
5.120




ETA -
0.310




z,a
0.99




a,NaS
1.04





z,NaS
0.05




 







 









 









   







Table 3.  Potassium nqcc's in KSH (MHz).  Calculation was made on the ro structure.
   










Calc.
Expt. [1]
   







39K Xaa -
5.302 -
5.284(22)



Xbb
3.239




Xcc
2.063




|Xab|
0.007



 







RSD
0.026 (0.60 %)



 







Xxx
3.239




Xyy
2.063




Xzz -
5.302




ETA -
0.222




z,a
0.045




a,KS
0.917





z,KS
0.873




 







 













Table 4.  MSH Molecular structure parameters, ro ( and degrees).
 




M =
Li [2]
Na [2] K [1]






MS
2.146(1)
2.479(1)
2.806(1)

SH
1.353(1)
1.354(1)
1.357(1)

MSH
93.0(1)
93.1(1)
95.0(1)







 








 








[1] M.P.Bucchino, P.M.Sheridan, J.P.Young, M.K.L.Binns, D.W.Ewing, and L.M.Ziurys, J.Chem.Phys. 139,214307(2013).


[2] A.Janczyk and L.M.Ziurys, Chem.Phys.Lett. 365,514(2002).


 








 








LiOH
NaOH
KOH



 








 








Table of Contents




 








 













MSH.html






Last Modified 13 Nov 2016