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]

- 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).



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Last Modified 28 May 2019