HCS+
		Deuterium
	Nuclear Quadrupole Coupling Constants
		in Thioformyl cation
	Calculation of eQq for deuterium in the thioformyl cation was made here on an ab initio equilibrium structure derived by Botschwina and Sebald [1].  This calculated eQq is compared in Table 1 with the experimental value of McCarthy and Thaddeus [2].
	Table 1. Deuterium eQq in HCS+ (kHz).  Calculation was made on the re structure [1].     Calc. Expt. [2]     2H eQq 175.8 173(4)
	Molecular Structure, ab initio [1]:  re(HC) = 1.080 Å, re(CS) = 1.475 Å.
	[1] P.Botschwina and P.Sebald, J.Mol.Spectrosc. 110,1(1985).
	[2] M.C.McCarthy and P.Thaddeus, J.Mol.Spectrosc. 263,71(2011).
	HCO+
	Table of Contents
	Molecules/Deuterium
						HCS+.html
						Last Modified 9 Dec 2012