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) Å [2] and ropt = 1.4528 Å
	[1] J.Cernicharo, B.Lefloch, M.Agúndez, S.Bailleux, L.Margulès, 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