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Journal of Chemical Physics
Volumn 116, Issue 5, 2002, Pages 1760-1772
Interpretation of the Kohn-Sham orbital energies as approximate vertical ionization potentials
(3)
Chong, D P
a
Gritsenko, O V
b
Baerends, E J
b
a
UNIVERSITY OF BRITISH COLUMBIA
(
Canada
)
b
VU UNIVERSITY AMSTERDAM
(
Netherlands
)
Author keywords
[No Author keywords available]
Indexed keywords
APPROXIMATION THEORY; IONIZATION; MATRIX ALGEBRA; MOLECULAR DYNAMICS; STATISTICAL METHODS;
MATRIX ELEMENTS; ORBITAL ENERGIES; STATISTICAL AVERAGING OF ORBITALS POTENTIALS; VERTICAL IONIZATION POTENTIALS;
ELECTRONIC DENSITY OF STATES;
EID
:
0036470325
PISSN
:
00219606
EISSN
:
None
Source Type
:
Journal
DOI
:
10.1063/1.1430255
Document Type
:
Article
Times cited : (
516
)
References (
81
)
1
0042113153
(1965)
Phys. Rev.
, vol.140
Kohn, W.
1
Sham, L.J.
2
2
0000360975
edited by B. B. Laird, R. B. Ross, and T. Ziegler (American Chemical Society, Washington, DC)
(1996)
Chemical Applications of Density Functional Theory
, vol.629
, pp. 20
Baerends, E.J.
1
Gritsenko, O.V.
2
Van Leeuwen, R.
3
3
0031192417
(1997)
J. Phys. Chem. A
, vol.101
, pp. 5383
Baerends, E.J.
1
Gritsenko, O.V.
2
4
0008324066
(2000)
Theor. Chem. Acc.
, vol.103
, pp. 1265
Baerends, E.J.
1
5
0034373424
edited by K. B. Lipkowitz and D. R. Boyd (Wiley, New York); Chapter 1
(2000)
Reviews in Computational Chemistry
, vol.15
, pp. 1
Bickelhaupt, F.M.
1
Baerends, E.J.
2
6
0001132752
(1982)
Phys. Rev. Lett.
, vol.49
, pp. 1691
Perdew, J.P.
1
Parr, R.G.
2
Levy, M.
3
Balduz, J.L.
4
7
3343011193
(1983)
Phys. Rev. Lett.
, vol.51
, pp. 1884
Perdew, J.P.
1
Levy, M.
2
8
24544463188
(1984)
Phys. Rev. A
, vol.30
, pp. 2745
Levy, M.
1
Perdew, J.P.
2
Sahni, V.
3
9
0001754877
(1984)
Phys. Rev. A
, vol.29
, pp. 2322
Almbladh, C.O.
1
Pedroza, A.C.
2
10
0000724274
(1985)
Phys. Rev. B
, vol.31
, pp. 3231
Almbladh, C.O.
1
Von Barth, U.
2
11
0000812676
(1997)
Phys. Rev. B
, vol.56
, pp. 16021
Perdew, J.P.
1
Levy, M.
2
12
0000706459
(1998)
Phys. Rev. B
, vol.59
, pp. 4694
Casida, M.E.
1
13
0003569570
(Oxford University Press, New York)
(1989)
Density Functional Theory of Atoms and Molecules
Parr, R.G.
1
Yang, W.
2
14
0003029838
(1973)
Chem. Phys.
, vol.2
, pp. 52
Baerends, E.J.
1
Ros, P.
2
15
0032372024
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 83
Politzer, P.
1
Abu-Awwad, F.
2
16
0000641673
(1933)
Physica (Utrecht)
, vol.1
, pp. 104
Koopmans, T.
1
17
0000736594
(1982)
Phys. Rev. B
, vol.26
, pp. 5445
Perdew, J.P.
1
Norman, M.R.
2
18
0000619142
(1999)
Phys. Rev. Lett.
, vol.83
, pp. 5455
Ivanov, S.
1
Hirata, S.
2
Bartlett, R.J.
3
19
11944252202
(1992)
Phys. Rev. A
, vol.45
, pp. 101
Krieger, J.B.
1
Li, Y.
2
Iafrate, G.J.
3
20
0000396135
(1995)
Phys. Rev. A
, vol.51
, pp. 1944
Gritsenko, O.V.
1
Van Leeuwen, R.
2
Van Lenthe, E.
3
Baerends, E.J.
4
21
0001297864
(1999)
Chem. Phys. Lett.
, vol.302
, pp. 199
Gritsenko, O.V.
1
Schipper, P.R.T.
2
Baerends, E.J.
3
22
0002277874
(2000)
Int. J. Quantum Chem.
, vol.76
, pp. 407
Gritsenko, O.V.
1
Schipper, P.R.T.
2
Baerends, E.J.
3
23
0000211269
(2000)
J. Chem. Phys.
, vol.112
, pp. 1344
Schipper, P.R.T.
1
Gritsenko, O.V.
2
Van Gisbergen, S.J.A.
3
Baerends, E.J.
4
24
0001097157
(1989)
Phys. Rev. A
, vol.40
, pp. 4190
Buijse, M.A.
1
Baerends, E.J.
2
Snijders, J.G.
3
25
0000629309
(1994)
J. Chem. Phys.
, vol.101
, pp. 8955
Gritsenko, O.V.
1
Van Leeuwen, R.
2
Baerends, E.J.
3
26
84987142115
(1975)
Int. J. Quantum Chem.
, vol.9
, pp. 237
Hunter, G.
1
27
0001427823
(1988)
Phys. Rev. A
, vol.38
, pp. 625
Levy, M.
1
Ou-Yang, H.
2
28
0000843597
(1995)
Z. Phys. D: At., Mol. Clusters
, vol.33
, pp. 229
Van Leeuwen, R.
1
Gritsenko, O.V.
2
Baerends, E.J.
3
29
0000955906
(1994)
Phys. Rev. A
, vol.50
, pp. 4707
Duffy, P.
1
Chong, D.P.
2
Casida, M.E.
3
Salahub, D.R.
4
30
0035921517
(2001)
Mol. Phys.
, vol.99
, pp. 1329
Koren, P.R.
1
Chen, F.
2
Davidson, E.R.
3
31
0001506902
(1995)
Phys. Rev. A
, vol.52
, pp. 1870
Gritsenko, O.V.
1
Van Leeuwen, R.
2
Baerends, E.J.
3
32
0001309745
(1996)
J. Chem. Phys.
, vol.104
, pp. 8535
Gritsenko, O.V.
1
Van Leeuwen, R.
2
Baerends, E.J.
3
33
0032221752
(1998)
Theor. Chem. Acc.
, vol.99
, pp. 329
Schipper, P.R.T.
1
Gritsenko, O.V.
2
Baerends, E.J.
3
34
0000446286
(1999)
J. Chem. Phys.
, vol.111
, pp. 4056
Schipper, P.R.T.
1
Gritsenko, O.V.
2
Baerends, E.J.
3
35
0030593020
(1996)
Chem. Phys. Lett.
, vol.248
, pp. 373
Ingamells, V.E.
1
Handy, N.C.
2
36
0001203704
(1996)
J. Chem. Phys.
, vol.105
, pp. 9200
Tozer, D.J.
1
Ingamells, V.E.
2
Handy, N.C.
3
37
4243669339
(1994)
Phys. Rev. A
, vol.49
, pp. 2421
Van Leeuwen, R.
1
Baerends, E.J.
2
38
0031519105
(1997)
Theor. Chem. Acc.
, vol.98
, pp. 16
Schipper, P.R.T.
1
Gritsenko, O.V.
2
Baerends, E.J.
3
39
0000174476
(1999)
J. Phys. Chem. A
, vol.103
, pp. 3505
Joanteguy, S.
1
Pfister-Guillozo, G.
2
Chermette, H.
3
40
0006182556
(2000)
J. Chin. Chem. Soc. (Taipei)
, vol.47
, pp. 141
Hu, C.-H.
1
Chong, D.P.
2
41
0035155829
(2001)
Int. J. Quantum Chem.
, vol.81
, pp. 34
Shapley, W.A.
1
Chong, D.P.
2
42
0003460779
(McGraw-Hill, New York)
(1974)
Quantum Theory of Molecules and Solids
, vol.4
Slater, J.C.
1
43
0001133492
(1997)
Int. J. Quantum Chem.
, vol.61
, pp. 231
Gritsenko, O.V.
1
Van Leeuwen, R.
2
Baerends, E.J.
3
44
0004290295
(2000)
ADF2000
Baerends, E.J.
1
Berces, A.
2
Bo, C.
3
45
0003395029
edited by O. Madelung (Springer, Berlin)
(1992)
Landolt-Börnstein Numerical Data and Functional Relationships in Science and Technology, New Series, Group II
, vol.21
46
0003919078
(Van Nostrand-Reinhold, New York)
(1979)
Molecular Spectra and Molecular Structure
Huber, K.P.
1
Herzberg, G.
2
47
0033553133
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 3414
Stowasser, R.
1
Hoffmann, R.
2
48
84990673642
(1992)
Int. J. Quantum Chem., Symp.
, vol.26
, pp. 319
Gill, P.M.V.
1
Johnson, B.G.
2
Pople, J.A.
3
Frisch, M.J.
4
49
33747863465
(1984)
At. Data Nucl. Data Tables
, vol.31
, pp. 433
Jolly, W.L.
1
Bomben, K.D.
2
Eyermann, C.J.
3
50
0000713031
(1992)
Phys. Rev. A
, vol.46
, pp. 5545
Baltzer, P.
1
Larsson, M.
2
Karlsson, L.
3
Wannberg, B.
4
Carlsson Göthe, M.
5
51
0004135467
(North-Holland, Dordrecht)
(1969)
ESCA Applied to Free Molecules
Siegbahn, K.
1
Nordling, C.
2
Johansson, G.
3
Hedman, J.
4
Heden, P.F.
5
Hamrin, K.
6
Gelius, U.
7
Bergmark, T.
8
Werme, L.D.
9
Manne, R.
10
Baer, Y.
11
52
0008262851
(1999)
J. Chem. Phys.
, vol.111
, pp. 9485
Cavigliasso, G.
1
Chong, D.P.
2
53
0003716590
(Wiley-Interscience, New York)
(1971)
Molecular Photoelectron Spectroscopy
Turner, D.W.
1
Baker, C.
2
Baker, A.D.
3
Brundle, C.R.
4
54
0344639800
(1980)
Chem. Phys.
, vol.49
, pp. 213
Bieri, G.
1
Schmelzer, A.
2
Asbrink, L.
3
Jonsson, M.
4
55
0008324072
(1982)
Chem. Phys. Lett.
, vol.86
, pp. 190
Mukherjee, P.J.
1
Chong, D.P.
2
56
0000730648
(1972)
J. Am. Chem. Soc.
, vol.94
, pp. 1451
Brundle, C.R.
1
Robin, M.B.
2
Kuebler, N.A.
3
Basch, H.J.
4
57
0001688108
(1982)
J. Electron Spectrosc. Relat. Phenom.
, vol.27
, pp. 129
Bieri, G.
1
Asbrink, L.
2
Von Niessen, W.
3
58
0001657049
(1981)
J. Electron Spectrosc. Relat. Phenom.
, vol.23
, pp. 281
Bieri, G.
1
Asbrink, L.
2
Von Niessen, W.
3
59
26844540393
(1982)
J. Electron Spectrosc. Relat. Phenom.
, vol.26
, pp. 173
Von Niessen, W.
1
Asbrink, L.
2
Bieri, G.
3
60
0000327736
(1977)
J. Chem. Phys.
, vol.67
, pp. 2687
Cvitas, T.
1
Güsten, H.
2
Klasinc, L.
3
61
0001764530
(1977)
Z. Naturforsch. A
, vol.32 A
, pp. 1528
Cvitas, T.
1
Güsten, H.
2
Klasinc, L.
3
Novak, I.
4
Vansik, H.
5
62
0008311351
(1976)
J. Electron Spectrosc. Relat. Phenom.
, vol.9
, pp. 289
Bunzli, J.C.
1
Frost, D.C.
2
Herring, F.C.
3
McDowell, C.A.
4
63
12944306042
(1975)
J. Electron Spectrosc. Relat. Phenom.
, vol.7
, pp. 119
Fridh, C.
1
Asbrink, L.
2
64
15944382050
(1980)
J. Electron Spectrosc. Relat. Phenom.
, vol.20
, pp. 149
Bieri, G.
1
Asbrink, L.
2
65
0002382358
(1980)
J. Electron Spectrosc. Relat. Phenom.
, vol.21
, pp. 93
Asbrink, L.
1
Von Niessen, W.
2
Bieri, G.
3
66
4244182180
(1971)
Chem. Phys. Lett.
, vol.11
, pp. 224
Gelius, U.
1
Allan, C.J.
2
Allison, D.A.
3
Siegbahn, H.
4
Siegbahn, K.
5
67
0000995570
(1980)
J. Electron Spectrosc. Relat. Phenom.
, vol.21
, pp. 205
Delwiche, J.P.
1
Hubin-Franskin, M.-J.
2
Caprace, G.
3
Natalis, P.
4
Roy, D.
5
68
0000563653
(1981)
J. Electron Spectrosc. Relat. Phenom.
, vol.24
, pp. 293
Asbrink, L.
1
Svensson, A.
2
Von Niessen, W.
3
Bieri, G.
4
69
0000643021
(1978)
Mol. Phys.
, vol.35
, pp. 873
Colbourne, E.A.
1
Dyke, J.M.
2
Lee, E.P.F.
3
Morris, A.
4
Trickle, I.R.
5
70
0000631704
(1972)
Chem. Phys. Lett.
, vol.17
, pp. 153
Frost, D.C.
1
Lee, S.T.
2
McDowell, C.A.
3
71
0008388294
(1972)
Discuss. Faraday Soc.
, vol.54
, pp. 65
Potts, A.W.
1
Glenn, K.G.
2
Price, W.C.
3
72
0007896499
(1980)
Trans. Faraday Soc.
, vol.76
, pp. 676
Bieri, G.
1
Kloster-Jensen, E.
2
Kvisle, S.
3
Maier, J.P.
4
Marthaler, O.
5
73
49149146326
(1980)
J. Electron Spectrosc. Relat. Phenom.
, vol.21
, pp. 175
Von Niessen, W.
1
Bieri, G.
2
Asbrink, L.
3
74
0008392482
(1976)
J. Am. Chem. Soc.
, vol.98
, pp. 6054
Solouki, B.
1
Rosmus, P.
2
Bock, H.
3
75
0000710908
(1971)
Helv. Chim. Acta
, vol.54
, pp. 1559
Cowan, D.O.
1
Gleiter, R.
2
Glemzer, O.
3
Heilbronner, E.
4
Schaublin, J.
5
76
0039863893
(1996)
Chem. Phys.
, vol.207
, pp. 19
Moghaddam, M.S.
1
Bawagan, A.D.O.
2
Tan, K.H.
3
Von Niessen, W.
4
77
0008410530
(1972)
Helv. Chim. Acta
, pp. 55
Gleiter, R.
1
Heilbronner, E.
2
Hornung, V.
3
78
0025355277
(1990)
J. Am. Chem. Soc.
, vol.112
, pp. 94
Tomasello, P.
1
Wardermann, W.
2
Von Niessen, W.
3
Cederbaum, L.S.
4
79
0021464292
(1984)
Bull. Chem. Soc. Jpn.
, vol.57
, pp. 1784
Katsumata, S.
1
Shiromaru, H.
2
Kimura, T.
3
80
0008347166
(1989)
J. Electron Spectrosc. Relat. Phenom.
, vol.48
, pp. 25
Cambi, R.
1
Von Niessen, W.
2
81
0008310699
(1972)
Helv. Chim. Acta
, vol.55
, pp. 238
Cowan, D.O.
1
Gleiter, R.
2
Glemzer, O.
3
Heilbronner, E.
4
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