











Introduction














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

















X_{ij}
=
(eQ/h)q_{ij},



(1)














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 [13].














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. [57] and Huber et al. [815].














We
have shown in a
series of recent publications [1621] that results competitive with the
earlier calculations [515] 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.




















Next page




































References


















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



[2]
LandoltBörnstein,
Numerical Data and Functional Relationships in Science and Technology,
Vol.II/14, II/6, II/4, (SpringerVerlag, 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.BlairFish, Z.Naturforsch. 53a,370(1998).



[6]
M.H.Palmer,
J.A.BlairFish, 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, JU.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.
651653,689(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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