We perform accurate four-component calculations for heavy closed-shell diatomic molecules in the framework of relativistic density functional theory using local and gradient corrected density functional schemes. As examples we have chosen and The potential energy curves show the quality, and the discrepancies of the density functionals unscreened from any approximation of the relativistic effects.
REFERENCES
1.
R. S. Mulliken and W. C. Ermler, Diatomic Molecules—Results of Ab Initio Calculations (Academic, New York, 1977).
2.
K. Balasubramanian, Relativistic Effects in Chemistry—Part A (Wiley, New York, 1997).
3.
K. Balasubramanian, Relativistic Effects in Chemistry—Part B (Wiley, New York, 1997).
4.
5.
6.
D.
Danovich
, J.
Hrusak
, and S.
Shaik
, Chem. Phys. Lett.
233
, 249
(1995
).7.
M. N.
Glukhovtsev
, A.
Pross
, M. P.
McGrath
, and L.
Radom
, J. Chem. Phys.
103
, 1878
(1995
).8.
9.
10.
11.
12.
13.
14.
O.
Matsuoka
, L.
Pisani
, and E.
Clementi
, Chem. Phys. Lett.
202
, 13
(1992
).15.
16.
17.
H. M.
Quiney
, H.
Skaane
, and I. P.
Grant
, J. Phys. B
30
, L829
(1997
).18.
W. A.
DeJong
and W. C.
Nieuwpoort
; Int. J. Quantum Chem.
58
, 203
(1996
).19.
C.
Sousa
, W. A.
DeJong
, R.
Broer
, and W. C.
Nieuwpoort
, J. Chem. Phys.
106
, 7162
(1997
).20.
E.
van Lenthe
, J. G.
Snijders
, and E. J.
Baerends
, J. Chem. Phys.
105
, 6505
(1996
).21.
E.
van Lenthe
, E. J.
Baerends
, and J. G.
Snijders
, J. Chem. Phys.
99
, 4597
(1993
).22.
M.
Mayer
, O. D.
Häberlen
, and N.
Rösch
, Phys. Rev. A
54
, 4775
(1996
).23.
O. D.
Häberlen
, S.-C.
Chung
, M.
Stener
, and N.
Rösch
, J. Chem. Phys.
106
, 5189
(1997
).24.
E.
Engel
, S.
Keller
, A. Facco
Benetti
, H.
Müller
, and R. M.
Dreizler
, Phys. Rev. A
52
, 2750
(1995
).25.
E.
Engel
, S.
Keller
, and R. M.
Dreizler
, Phys. Rev. A
53
, 1367
(1996
).26.
27.
28.
E. Engel and R. M. Dreizler, in Density Functional Theory II, edited by R. F. Nalewajski. Vol. 181 of Topics in Current Chemistry (Springer, Berlin, 1996), p. 1.
29.
30.
31.
and in Electronic Structure of Solids 1991 edited by P. Ziesche and H. Eschrig (Akademie, Berlin, 1991), p. 11.
32.
33.
T.
Bastug
, W.-D.
Sepp
, D.
Kolb
, B.
Fricke
, E. J.
Baerends
, and G.
Te Velde
, J. Phys. B
28
, 2325
(1995
).34.
T.
Bastug
, K.
Rashid
, W.-D.
Sepp
, D.
Kolb
, and B.
Fricke
, Phys. Rev. A
55
, 1760
(1997
).35.
S.
Varga
, E.
Engel
, W.-D.
Sepp
, and B.
Fricke
; Phys. Rev. A
59
, 4288
(1999
).36.
37.
T.
Baştuǧ
, D.
Heinemann
, W.-D.
Sepp
, D.
Kolb
, and B.
Fricke
, Chem. Phys. Lett.
211
, 119
(1993
).38.
T.
Ziegler
, J. G.
Snijders
, and E. J.
Baerends
, Chem. Phys. Lett.
75
, 1
(1980
).39.
40.
E.
van Lenthe
, E. J.
Baerends
, and J. G.
Snijders
, J. Chem. Phys.
101
, 9783
(1994
).41.
R. M. Dreizler and E. U. K. Gross, Density Functional Theory (Springer, Berlin, 1990).
42.
J.
Andzelm
, E.
Radzio
, and D. R.
Salahub
, J. Chem. Phys.
83
, 4573
(1981
).43.
B.
Simard
, P. A.
Hackett
, A. M.
James
, and P. R. R.
Langridge-Smith
, Chem. Phys. Lett.
186
, 415
(1991
).44.
K.
Hilpert
and K. A.
Gingerich
, Ber. Bunsenges. Gesell. Phys. Chem.
84
, 739
(1980
).45.
46.
J.
Kordis
, K. A.
Gingerich
, and R.
Sayse
, J. Chem. Phys.
61
, 5114
(1974
).47.
K.
Balasubramanian
, P. Y.
Feng
, and M. Z.
Liao
, J. Chem. Phys.
91
, 3561
(1989
).48.
49.
50.
F. W.
Froben
, W.
Schulze
, and U.
Kloss
, Chem. Phys. Lett.
99
, 500
(1983
).51.
See Ref. 266, p. 382 in Ref. 3.
52.
K. S.
Pitzer
and K.
Balasubramanian
, J. Phys. Chem.
86
, 3068
(1982
).53.
54.
55.
M.
Polak
, J.
Ho
, G.
Gerber
, and W. C.
Lineberger
, J. Chem. Phys.
95
, 3053
(1991
).56.
57.
S. K.
Gupta
, B. M.
Nappi
, and K. A.
Gingerich
, Inorg. Chem.
20
, 966
(1981
).58.
S.
Taylor
, G. W.
Lemire
, Y. M.
Hamrick
, Z.
Fu
, and M. D.
Morse
, J. Chem. Phys.
89
, 5517
(1988
).59.
60.
B. I.
Dunlap
, J. W. D.
Conolly
, and J. R.
Sabin
, J. Chem. Phys.
71
, 4993
(1979
).61.
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