AsH2
		Arsenic
	Nuclear Quadrupole Coupling Constants
	in Arsenic Dihydride Radical
	Arsenic nqcc's AsH2 [1] and AsD2 [2] were determined by Fujiwara et al.
	Calculation of the nqcc tensors in AsH2 was made here on the equilibrium molecular structure of Ref. [2].  These are compared with the experimental nqcc's in the Table 1.  Molecular structure parameters are given in Table 2.
	In Table 1, RMS is the root mean square difference between calculated and experimental nqcc's (percentage of the average of the magnitudes of the experimental nqcc's).  RSD is the calibration residual standard deviation of the PBE1PBE/6-311++G(3df,3pd) model for calculation of the nqcc's.
	Table 1.  Arsenic nqcc's in AsH2 (MHz).  Calculation was made on the equilibrium molecular structure.     Calc. Expt. [1]     75As Xaa   33.9   31.21(17) Xbb - 146.1 - 140.88(16) Xcc 112.2 109.67   RMS 3.7 (3.9 %) RSD 3.5 (2.8 %)
	Table 2.  Molecular structure parameters, re [2] (Å and degrees).     AsH 1.5158(6)   HAsH 90.79(8)
	[1] H.Fujiwara, K.Kobayashi, H.Ozeki, and S.Saito, J.Chem.Phys. 109,5351(1998).
	[2] H.Fujiwara and S.Saito, J.Mol.Spectrosc. 192,399(1998).
	AsCl3		AsD3		AsP		Vinylarsine
	Table of Contents
	Molecules/Arsenic
						AsH2.html
						Last Modified 30 Jan 2006