NS+







 









Nitrogen


Nuclear Quadrupole Coupling Constants


in Nitrogen Sulfide Cation


 








 

 
 





eQq for 14N in the nitrogen sulfide cation was determined by Cernicharo et al. [1].  An equilibrium bond length was determined by Dyke et al. [2].  Calculation of the eQq was made here on this re structure, and on an ropt structure given by CCSD(T)/aug-cc-pVTZ optimization.  These calculated eQq are compared with the experimental value in Table 1.  Bond lengths are given below.


 









 









   








Table 1. 14N nqcc's in NS+ (MHz).

 








    Calc / re
  Calc / ropt

Expt. [1]
   







eQq
-
6.100
- 5.967
- 5.93(10)

 








 








 








Bond lengths: re = 1.440(5) ┼ [2] and ropt = 1.4528 ┼


 








 








[1] J.Cernicharo, B.Lefloch, M.Ag˙ndez, S.Bailleux, L.MargulŔs, E.Roueff, R.Bachiller, N.Marcelino, B.Tercero, C.Vastel, and E.Caux, ApJ Letters, 853:L22(2018).


[2] J.M.Dyke, A.Morris, and I.R.Trickle, JCS Faraday Trans. 2,147(1977).


 








 








Table of Contents




Molecules/Nitrogen




 








 













NS+.html






Last Modified 28 May 2019