Nuclear Quadrupole Coupling Constants

in Arsenic Triphosphide





Calculation of the 75As nqcc in AsP3 was made on a ged [2] structure, and on a structure derived by Daly et a. [1] based on scaling the ged structure to match the microwave rotational constant - this latter is here referred to as ged*.  These nqcc's are compared with the experimental nqcc [1] in Table 1.  Structure parameters are given in Table 2.




Table 1.  Arsenic nqcc in AsP3 (MHz).  Calculation was made on the ged and ged* structures.

Calc. / Struct.
Expt. [1]

75As Xzz
40.0  /  ged


41.3  /  ged*




Table 2.  AsP3.  Molecular structure parameters ().

 ged* [1]  ged [2]

AsP   2.311 2.304(3)

PP   2.201 2.195(1)



[1] A.M.Daly, B.M.Cossairt, G.Southwood, S.J.Carey, C.Cummins, and S.G.Kukolich, J.Mol.Spectros. 278,68(2012).

[2] B.M.Cossairt, C.C.Cummins, A.R.Head, D.L.Lichtenberger, R.J.F.Berger, S.A.Hayes, N.W.Mitzel, and G.Wu, J.Am.Chem.Soc. 132(24),8459(2010).



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Last Modified 19 Dec 2018