H2Cl+
		Chlorine
	Nuclear Quadrupole Coupling Constants
	in the Chloronium Ion
	RMS is the root mean square difference between calculated and experimental diagonal nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation for the B1LYP/TZV(3df,2p) model for calculation of the chlorine nqcc's.
	Table 1. Chlorine nqcc's in H2Cl+ (MHz).  Calculation was made on the rz molecular structure [1].     Calc. Expt.     35Cl Xaa - 54.98 - 53.56(25)  [1] Xbb - 16.22 - 16.42(28) Xcc 71.20 69.98   RMS 1.09 (2.3 %) RSD 0.49 (1.1 %)   - 53.44(47)  [2] - 15.71(50) 69.15(70)   37Cl Xaa - 43.33 - 42.46(41)  [1] Xbb - 12.78 - 13.43(31) Xcc 56.12 55.89     RMS 0.64 (1.7 %) RSD 0.44 (1.1 %)
	Table 2. Chlorine nqcc's in H2Cl+ (MHz).  Calculation was made on the re molecular structure [3].     Calc. Expt.     35Cl Xaa - 54.92 - 53.56(25)  [1] Xbb - 15.48 - 16.42(28) Xcc 70.40 69.98   RMS 0.98 (2.1 %) RSD 0.49 (1.1 %)   - 53.44(47)  [2] - 15.71(50) 69.15(70)   37Cl Xaa - 43.28 - 42.46(41)  [1] Xbb - 12.20 - 13.43(31) Xcc 55.94 55.89     RMS 0.88 (2.4 %) RSD 0.44 (1.1 %)
	Table 3.  Molecular structure parameters (Å and degrees).  re [3]  rz [1] HCl 1.30412 1.32057 HClH 94.243 94.238
	[1] M.Araki, T.Furuya, and S.Saito, J.Mol.Spectrosc. 210,132(2001).
	[2] S.Saito, S.Yamamoto, and K.Kawaguchi, J.Chem.Phys. 88,2281(1988).
	[3] S.K.Lee, T.Amano, K.Kawaguchi, and M.Oldani, J.Mol.Spectrosc. 130,1(1988).
	HCl
	Table of Contents
	Molecules/Chlorine
						H2Cl+.html
						Last Modified 4 June 2003