The nuclear quadrupole coupling constant (nqcc) tensor is the energy of interaction of the electric quadrupole moment (Q) of the atomic nucleus with the gradient of the electric field (efg) at the site of the nucleus.  

The components of the nqcc tensor X are related to those of the molecular efg tensor q by

Xij = (eQ/h)qij,


where e is the fundamental electric charge, and h is Planck's constant.  The subscripts ij refer to coordinate axes.  Experimental nqcc's are measured in the principal axes system of the molecular inertia tensor.  These axes are associated with the rotational constants A, B, and C, and are labeled a, b, and c.

Nuclear quadrupole interactions have been investigated for a number of quadrupolar nuclei in hundreds of gaseous state molecules by microwave and/or molecular beam spectroscopy [1-3].

High precision ab initio calculations of the efg's on atoms and small molecules have been made for the purpose of determination of the nuclear quadrupole moments. (See for example Ref. [4], and references therein.)  More modest, less precise calculations of the efg's have been made on larger molecules for the purpose of determination of the nqcc's.  Notable among these latter are the calculations of Palmer et al. [5-7] and Huber et al. [8-15].

We have shown in a series of recent publications [16-21] that results competitive with the earlier calculations [5-15] can be obtained using the methods of density functional theory (DFT) in conjunction with modest size basis sets.

It is the purpose of this database to share with you the results of our calculations.

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[1] W.Gordy and R.L.Cook, Microwave Molecular Spectroscopy, 3rd. ed. (John Wiley and Sons, New York, 1984).

[2] Landolt-Börnstein, Numerical Data and Functional Relationships in Science and Technology, Vol.II/14, II/6, II/4, (Springer-Verlag, Berlin, 1982,1974,1967).

[3] H.Dreizler, Z.Naturforsch. 47a, 342(1992).

[4] P.Pyykkö, Z.Naturforsch. 47a,189(1992).

[5] M.H.Palmer and J.A.Blair-Fish, Z.Naturforsch. 53a,370(1998).

[6] M.H.Palmer, J.A.Blair-Fish, P.Sherwood, and M.F.Guest, Z.Naturforsch. 53a,383(1998).

[7] M.H.Palmer, Z.Naturforsch. 53a,615(1998), 51a,442(1995); 47a,203(1992); 45a,357(1990); 41a,147(1986).

[8] B.Kirchner, H.Huber, G.Steinbrunner, H.Dreizler, J-U.Grabow, and I.Merke, Z.Naturforsch. 52a,297(1997).

[9] H.Huber, Z.Naturforsch. 49a,103(1994).

[10] R.Eggenberger, S.Gerber, H.Huber, D.Searles, and M.Welker, J.Mol.Spectrosc. 151,474(1992).

[11] S.Gerber and H.Huber, Chem.Phys. 134,279(1989).

[12] S.Gerber and H.Huber, J.Phys.Chem. 93,545(1989).

[13] S.Gerber and H.Huber, J.Mol.Spectrosc. 134,168(1989).

[14] S.Gerber and H.Huber, Z.Naturforsch. 42a,753(1987).

[15] H.Huber, J.Chem.Phys. 83,4591(1985).

[16] W.Bailey and F.M.Gonzalez, J.Mol.Struct. 651-653,689(2003).

[17] W.Bailey, F.M.Gonzalez, and J.Castiglione, Chem.Phys. 260,327(2000).

[18] W.Bailey, Chem.Phys. 252,57(2000).

[19] W.Bailey, Chem.Phys.Lett. 292,71(1998).

[20] W.Bailey, J.Mol.Spectrosc. 190,318(1998).

[21] W.Bailey, J.Mol.Spectrosc. 185,403(1997).

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Last modified 26 May 2004