The interelectronic angle density A(θ12) is the probability density function that the angle θij(0⩽θij⩽π) subtended by the vectors ri and rj of any two electrons i and j becomes θ12. For equivalent electrons in atoms, it is shown that the density A(θ12) in the Hartree–Fock theory is given by a simple polynomial of cos θ12. Detailed expressions are reported for all LS terms arising from s2,pN(N=2–6),dN(N=2–10), and fN(N=2,12) electron configurations. With no modifications, the present results apply as well to the interelectronic angle density Ā(θ̄12) in momentum space, where θ̄12 is the angle between two electron momenta.

1.
A. J. Thakkar, in Density Matrices and Density Functionals, edited by R. M. Erdahl and V. H. Smith, Jr. (Reidel, Dordrecht, 1987), pp. 553–581.
2.
R.
McWeeny
and
B. T.
Sutcliffe
,
Proc. R. Soc. London, Ser. A
273
,
103
(
1963
).
3.
K. E.
Banyard
and
D. J.
Ellis
,
Mol. Phys.
24
,
1291
(
1972
).
4.
K. E.
Banyard
and
D. J.
Ellis
,
J. Phys. B
8
,
2311
(
1975
).
5.
P.
Rehmus
,
M. E.
Kellman
, and
R. S.
Berry
,
Chem. Phys.
31
,
239
(
1978
).
6.
D. R.
Herrick
and
M. E.
Kellman
,
Phys. Rev. A
18
,
1770
(
1978
).
7.
D. R. T.
Keeble
,
K. E.
Banyard
, and
G. W. F.
Drake
,
J. Phys. B
26
,
2811
(
1993
).
8.
Y.
Komninos
and
C. A.
Nicolaides
,
Phys. Rev. A
50
,
3782
(
1994
).
9.
Y.
Komninos
and
C. A.
Nicolaides
,
Int. J. Quantum Chem.
71
,
25
(
1999
);
Y.
Komninos
and
C. A.
Nicolaides
,
Int. J. Quantum Chem.
74
,
435
(
1999
).
10.
T.
Koga
,
J. Chem. Phys.
117
,
10493
(
2002
).
11.
P. K.
Youngman
and
K. E.
Banyard
,
J. Phys. B
20
,
3313
(
1987
).
12.
K. E.
Banyard
and
P. K.
Youngman
,
J. Phys. B
20
,
5585
(
1987
).
13.
D. R. T.
Keeble
and
K. E.
Banyard
,
J. Phys. B
30
,
13
(
1997
).
14.
T.
Koga
,
Theor. Chem. Acc.
110
,
79
(
2003
).
15.
E. U. Condon and G. H. Shortley, The Theory of Atomic Spectra (Cambridge University Press, London, 1970).
16.
E. U. Condon and H. Odabasi, Atomic Structure (Cambridge University Press, Cambridge, 1980).
17.
J. C. Slater, Quantum Theory of Atomic Structure (McGraw-Hill, New York, 1960), Vols. 1 and 2.
18.
T.
Koga
and
H.
Matsuyama
,
Chem. Phys. Lett.
375
,
565
(
2003
).
19.
M. Weissbluth, Atoms and Molecules (Academic, New York, 1978).
20.
I. N. Levine, Quantum Chemistry. 5th ed. (Prentice Hall, Upper Saddle River, NJ, 2000), p. 328.
This content is only available via PDF.
You do not currently have access to this content.