SCOPUS 정보 검색 플랫폼

Journal of Chemical Physics

Volumn 115, Issue 24, 2001, Pages 11080-11096

Prediction of electron paramagnetic resonance g values using coupled perturbed Hartree-Fock and Kohn-Sham theory

(1) Neese, F a

a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

GROUND STATE; HAMILTONIANS; KINETIC ENERGY; MAGNETIC FIELD EFFECTS; MAGNETIC MOMENTS; MATHEMATICAL OPERATORS; PARAMAGNETIC RESONANCE; PERTURBATION TECHNIQUES; PROBABILITY DENSITY FUNCTION; TENSORS; TRANSITION METAL COMPOUNDS;

MOLECULAR ORBITALS; SPIN POLARIZATION;

ELECTRONS;

EID: 0035936304 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.1419058 Document Type: Article

Times cited : (545)

References (142)

1
- 0032023777
- (1998) Chem. Rev. , vol.98 , pp. 705
- Stubbe, J.¹ Van der Donk, W.A.²

2
- 0011509370
- (1996) Chem. Rev. , vol.96 , pp. 2239
- Holm, R.H.¹ Kennepohl, P.² Solomon, E.I.³

3
- 0004281797
- University Science Books, Mill Valley
- (1994) Principles of Bioinorganic Chemistry
- Lippard, S.J.¹ Berg, J.M.²

4
- 0003593324
- Clarendon, Oxford
- (1970) Electron Paramagnetic Resonance of Transition Ions
- Abragam, A.¹ Bleaney, B.²

5
- 0003397410
- Clarendon, Oxford
- (1990) Transition Ion Electron Paramagnetic Resonance
- Pilbrow, J.R.¹

6
- 0003660446
- Ellis Horwood, Prentice-Hall, New York
- (1993) Principles of Electron Spin Resonance, 2nd ed.
- Atherton, N.M.¹

7
- 0033579110
- (1999) J. Am. Chem. Soc. , vol.121 , pp. 10654
- Davydov, R.¹ Mcdonald, I.D.G.² Makris, T.M.³ Sligar, S.G.⁴ Hoffman, B.M.⁵

8
- 0035925164
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 1403
- Davydov, R.¹ Mcdonald, I.D.G.² Makris, T.M.³ Sligar, S.G.⁴ Hoffman, B.M.⁵

9
- 0035849583
- (2001) Biochemistry , vol.40 , pp. 6852
- Sjodin, T.¹ Christian, J.F.² Mcdonald, I.D.G.³ Davydov, R.⁴ Unno, M.⁵ Sligar, S.G.⁶ Hoffman, B.M.⁷ Champion, P.M.⁸

10
- 0004165142
- edited by P. Diehl, E. Fluck, H. Günther, R. Kosfield, and J. Seeling (Springer, Heidelberg)
- (1990) NMR Basic Principles and Progress , vol.23
- Kutzelnigg, W.¹ Fleischer, U.² Schindler, M.³

11
- 0003622715
- edited by J. M. Seminario and P. Politzer (Elsevier, Amsterdam)
- (1994) Modern Density Functional Theory: A Tool for Chemistry
- Malkin, V.G.¹ Malkina, O.L.² Eriksson, L.A.³ Salahub, D.R.⁴

12
- 0000584523
- (1999) Chem. Rev. , vol.99 , pp. 293
- Helgaker, T.¹ Jaszunski, M.² Ruud, K.³

13
- 0003396304
- edited by P. v. R. Schleyer (Wiley, Chichester)
- (1998) Encyclopedia of Computational Chemistry
- Kaupp, M.¹ Malkin, V.G.² Malkina, O.L.³

14
- 0032381042
- (1998) Theor. Chem. Acc. , vol.99 , pp. 71
- Schreckenbach, G.¹ Ziegler, T.²

15
- 0003569570
- Oxford University, Oxford
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

16
- 0003838469
- Wiley-VCH, Weinheim
- (2000) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

17
- 0001227188
- (1965) J. Chem. Phys. , vol.42 , pp. 1717
- McWeeny, R.¹

18
- 0004222153
- Academic, New York
- (1970) Spins in Chemistry
- McWeeny, R.¹

19
- 0003895523
- Academic, London
- (1992) Methods of Molecular Quantum Mechanics
- McWeeny, R.¹

20
- 0003457715
- Academic, New York
- (1978) Theoretical Foundations of Electron Spin Resonance
- Harriman, J.E.¹

21
- 0006360094
- (1950) Proc. R. Soc. London, Ser. A , vol.63 , pp. 25
- Pryce, M.H.I.¹

22
- 0001631392
- (1951) Proc. R. Soc. London, Ser. A , vol.205 , pp. 131
- Abragam, A.¹ Pryce, M.H.L.²

23
- 13844290134
- (1953) Rep. Prog. Phys. , vol.16 , pp. 108
- Bleaney, B.¹ Stevens, K.H.W.²

24
- 52549091275
- edited by G. T. Rado and H. Suhl (Academic, New York)
- (1963) Magnetism , pp. 1
- Stevens, K.H.W.¹

25
- 84945631949
- (1959) Mol. Phys. , vol.3 , pp. 79
- Griffith, J.S.¹

26
- 36849129299
- (1958) J. Chem. Phys. , vol.29 , pp. 31
- Maki, A.H.¹ McGarvey, B.R.²

27
- 0007619877
- (1958) J. Chem. Phys. , vol.29 , pp. 35

28
- 0001960802
- (1966) Trans. Met. Chem. , vol.3 , pp. 89
- McGarvey, B.R.¹

29
- 84981562858
- (1995) Int. J. Quantum Chem. , vol.55 , pp. 377
- Lushington, G.H.¹ Bündgen, P.² Grein, F.³

30
- 0001048515
- (1996) Theor. Chim. Acta , vol.93 , pp. 259
- Lushington, G.H.¹ Grein, F.²

31
- 0002318846
- (1996) Int. J. Quantum Chem., Quantum Chem. Symp. , vol.30 , pp. 467

32
- 0001424441
- (2000) J. Phys. Chem. A , vol.104 , pp. 2969
- Lushington, G.H.¹

33
- 84981632074
- (1995) Int. J. QuantUm Chem., Quantum Chem. Symp. , vol.29 , pp. 283
- Bündgen, P.¹ Lushington, G.H.² Grein, F.³

34
- 0012786087
- (1997) J. Chem. Phys. , vol.106 , pp. 3292
- Lushington, G.H.¹ Grein, F.²

35
- 0000483431
- (2000) Int. J. Quantum Chem. , vol.77 , pp. 324
- Bruna, P.J.¹ Grein, F.²

36
- 0032396101
- (1998) Chem. Phys. Lett. , vol.237 , pp. 149
- Engström, M.¹ Minaev, B.² Vahtras, O.³ Agren, H.⁴

37
- 0033458414
- (1999) Chem. Phys. Lett. , vol.243 , pp. 263
- Engström, M.¹ Vahtras, O.² Agren, H.³

38
- 0031579001
- (1997) Chem. Phys. Lett. , vol.281 , pp. 186
- Vahtras, O.¹ Minaev, B.² Agren, H.³

39
- 0039606482
- (2000) Chem. Phys. Lett. , vol.319 , pp. 191
- Engström, M.¹ Himo, F.² Agren, H.³

40
- 0000218355
- (2001) Chem. Phys. Lett. , vol.338 , pp. 407
- Engström, M.¹ Owenius, R.² Vahtras, O.³

41
- 0000179576
- (1998) J. Chem. Phys. , vol.108 , pp. 7587
- Jayatilaka, D.¹

42
- 0000661804
- (1998) Inorg. Chem. , vol.37 , pp. 6568
- Neese, F.¹ Solomon, E.I.²

43
- 0035811183
- (2001) Int. J. Quantum Chem. , vol.83 , pp. 104
- Neese, F.¹

44
- 0000978447
- (1989) Chem. Phys. , vol.132 , pp. 435
- Angstl, R.¹

45
- 0017980904
- (1978) Proc. R. Soc. London, Ser. A , vol.361 , pp. 487
- Dalgaard, E.¹

46
- 0000083015
- (1999) Int. J. Quantum Chem. , vol.75 , pp. 577
- Hsiao, Y.H.¹ Zemer, M.C.²

47
- 84947147802
- (1974) Mol. Phys. , vol.29 , pp. 1007
- Keijzers, C.P.¹ De Boer, E.²

48
- 33947090657
- (1971) Inorg. Chem. , vol.11 , pp. 1338
- Keijzers, C.P.¹ De Vries, H.J.M.² Van der Avoird, A.³

49
- 36849103477
- (1972) J. Chem. Phys. , vol.57 , pp. 1277
- Keijzers, C.P.¹ DeBoer, E.²

50
- 0001066762
- (1974) Theor. Chim. Acta , vol.33 , pp. 125
- Loew, G.H.¹ Chadwick, D.A.²

51
- 0001463938
- (1971) Theor. Chim. Acta , vol.22 , pp. 224
- Morikawa, T.¹ Kikuchi, O.²

52
- 84947378632
- (1971) Mol. Phys. , vol.22 , pp. 789
- Moss, R.E.¹ Perry, A.J.²

53
- 0001149134
- (1994) Inorg. Chem. , vol.33 , pp. 2857
- Peng, G.¹ Nichols, J.² McCullough, E.A.³ Spence, J.T.⁴

54
- 0000038137
- (1982) Mol. Phys. , vol.47 , pp. 171
- Rudin, M.¹ Schweiger, A.² Güthard, H.H.³

55
- 37049096344
- J. Chem. Soc. Dalton Trans. , vol.1979 , pp. 17
- Sheahan, R.¹ Hathaway, B.²

56
- 0031559738
- (1997) J. Chem. Phys. , vol.107 , pp. 3905
- Törring, J.T.¹ Un, S.² Knüpfling, M.³ Plato, M.⁴ Möbius, K.⁵

57
- 0000757842
- (1981) Inorg. Chem. , vol.20 , pp. 1304
- Vijaya, S.¹ Manoharan, P.T.²

58
- 0007718027
- (1982) Inorg. Chem. , vol.21 , pp. 2040
- Yamabe, T.¹ Hori, K.² Minato, T.³ Fukui, K.⁴ Sugiura, Y.⁵

59
- 0001409167
- (1980) J. Chem. Phys. , vol.73 , pp. 1306
- Geurts, P.J.M.¹ Bouten, P.C.P.² Van der Avoird, A.³

60
- 0001617097
- (1995) J. Phys. Chem. , vol.99 , pp. 13094
- Belanzoni, P.¹ Baerends, E.J.² Van Asselt, S.³ Langewen, P.B.⁴

61
- 0000597636
- (1999) J. Phys. Chem. A , vol.103 , pp. 3732
- Belanzoni, P.¹ Baerends, E.J.² Gribneau, M.³

62
- 0008098143
- (1992) Chem. Rev. , vol.92 , pp. 521
- Solomon, E.I.¹ Baldwin, M.J.² Lowery, M.D.³

63
- 0001686159
- (1997) J. Phys. Chem. A , vol.101 , pp. 3388
- Schreckenbach, G.¹ Ziegler, T.²

64
- 0001726676
- (1999) J. Chem. Phys. , vol.111 , pp. 5730
- Patchkovskii, S.¹ Ziegler, T.²

65
- 0034645113
- (2000) Inorg. Chem. , vol.39 , pp. 5354
- Patchkovskii, S.¹ Ziegler, T.²

66
- 0034639996
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 3506

67
- 0035822218
- (2001) J. Phys. Chem. A , vol.105 , pp. 5490
- Patchkovskii, S.¹ Ziegler, T.²

68
- 0001368303
- (1997) J. Chem. Phys. , vol.107 , pp. 2488
- Van Lenthe, E.¹ Wormer, P.E.S.² Van der Avoird, A.³

69
- 0000947958
- (2000) J. Phys. Chem. A , vol.104 , pp. 2070
- Van Lenthe, E.¹ Van der Avoird, A.² Hagen, W.R.³ Reijerse, E.J.⁴

70
- 0035135780
- (2001) J. Phys. Chem. A , vol.105 , pp. 416
- Stein, M.¹ Van Lenthe, E.² Baerends, E.J.³ Lubitz, W.⁴

71
- 0034801480
- (2001) J. Am. Chem. Soc. , vol.123 , pp. 5839
- Stein, M.¹ Van Lenthe, E.² Baerends, E.J.³ Lubitz, W.⁴

72
- 0035825971
- (2001) J. Chem. Phys. , vol.114 , pp. 4421
- Belanzoni, P.¹ Van Lenthe, E.² Baerends, E.J.³

73
- 0034721434
- (2000) J. Am. Chem. Soc. , vol.122 , pp. 9206
- Malkina, O.L.¹ Vaara, J.² Schimmelpfenning, B.³ Munzarova, M.⁴ Malkin, V.⁵ Kaupp, M.⁶

74
- 0001204948
- (1966) J. Chem. Phys. , vol.44 , pp. 505
- Langhoff, P.W.¹ Karplus, M.² Hurst, R.P.³

75
- 0030605478
- (1996) Chem. Phys. Lett. , vol.251 , pp. 365
- Hess, B.A.¹ Marian, C.M.² Wahlgren, U.³ Gropen, O.⁴

76
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

77
- 5944261746
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

78
- 0031581972
- (1997) Chem. Phys. Lett. , vol.267 , pp. 251
- Bühl, M.¹

79
- 0035799967
- (2001) J. Phys. Chem. A , vol.105 , pp. 4290
- Neese, F.¹

80
- 0000668304
- (1963) Proc. R. Soc. London, Ser. A , vol.271 , pp. 424
- Stone, A.J.¹

81
- 0000719180
- (1937) J. Phys. Radium , vol.8 , pp. 397
- London, F.¹

82
- 40749094858
- (1974) Mol. Phys. , vol.27 , pp. 789
- Ditchfield, R.¹

83
- 0000389614
- (1980) Isr. J. Chem. , vol.19 , pp. 193
- Kutzelnigg, W.¹

84
- 84966927164
- (1994) J. Mol. Struct.; THEOCHEM , vol.311 , pp. 211
- Luzanov, A.V.¹ Babich, E.N.² Ivanov, V.V.³

85
- 0001298982
- (1992) J. Phys. Chem. , vol.96 , pp. 10768
- Koseki, S.¹ Schmidt, M.W.² Gordon, M.S.³

86
- 0004112731
- Academic, New York
- (1974) The Variation Method in Quantum Chemistry
- Epstein, S.T.¹

87
- 0003926839
- Wiley, New York
- (1999) Introduction to Computational Chemistry
- Jensen, F.¹

88
- 70349288980
- (1964) Adv. Quantum Chem. , vol.1 , pp. 255
- Hirshfelder, J.O.¹ Byers Brown, W.² Epstein, S.T.³

89
- 3342906428
- (1954) J. Chem. Phys. , vol.22 , pp. 571
- Pople, J.A.¹ Nesbet, R.K.²

90
- 0007619882
- (1960) Phys. Rev. , vol.118 , pp. 67
- Allen, L.C.¹

91
- 36849113883
- (1968) J. Chem. Phys. , vol.49 , pp. 1719
- Gerrat, J.¹ Mills, I.M.²

92
- 36849115232
- (1966) J. Chem. Phys. , vol.44 , pp. 3554
- Diereksen, G.H.F.¹ McWeeny, R.²

93
- 0003508707
- (1968) J. Chem. Phys. , vol.49 , pp. 4852
- McWeeny, R.¹ Diereksen, G.H.F.²

94
- 84872406753
- (1977) Mol. Phys. , vol.34 , pp. 1779
- Dodds, J.L.¹ McWeeny, R.² Sadlej, A.J.³

95
- 0001706994
- (1970) Chem. Phys. Lett. , vol.5 , pp. 260
- Moccia, R.¹

96
- 0001029923
- (1970) Chem. Phys. Lett. , vol.5 , pp. 265

97
- 0001344986
- (1981) J. Mol. Struct.: THEOCHEM , vol.103 , pp. 183
- Osamura, Y.¹ Yamaguchi, Y.² Saxe, P.³ Fox, D.J.⁴ Vinvent, M.A.⁵ Schaefer III, H.F.⁶

98
- 0007613195
- Ph.D. thesis, ETH, Zürich
- (1997)
- Patchkovskii, S.¹

99
- 36849141327
- (1963) J. Chem. Phys. , vol.38 , pp. 550
- Stevens, R.M.¹ Pitzer, R.M.² Lipscomb, W.N.³

100
- 0000582695
- (1992) Chem. Phys. Lett. , vol.199 , pp. 557
- Pople, J.A.¹ Gill, P.M.W.² Johnson, B.G.³

101
- 0000770899
- (1992) Theor. Chim. Acta , vol.83 , pp. 455
- Häser, M.¹ Ahlrichs, R.² Baron, H.P.³ Weis, P.⁴ Horn, H.⁵

102
- 0000617607
- (1993) Chem. Phys. Lett. , vol.210 , pp. 261
- Colwell, S.M.¹ Murray, C.W.² Handy, N.C.³ Amos, R.D.⁴

103
- 0000546056
- (1997) J. Chem. Phys. , vol.106 , pp. 10175
- Stratmann, R.E.¹ Burant, J.C.² Scuseria, G.E.³ Frisch, M.J.⁴

104
- 0000524610
- (1990) Adv. Quantum Chem. , vol.21 , pp. 235
- Vignale, G.¹ Rasolt, M.² Geldart, D.J.W.³

105
- 4243657076
- (1994) Chem. Phys. Lett. , vol.217 , pp. 221
- Colwell, S.M.¹ Handy, N.C.²

106
- 0001644512
- (1994) Chem. Phys. Lett. , vol.229 , pp. 225
- Lee, A.M.¹ Colwell, S.M.² Handy, N.C.³

107
- 0003833820
- Springer, Berlin
- (1996) Density Functional Theory
- Gross, E.K.U.¹ Dobson, J.F.² Petersilka, M.³

108
- 0030570285
- (1996) Chem. Phys. Lett. , vol.256 , pp. 454
- Bauernschmitt, K.¹ Ahlrichs, R.²

109
- 0007618192
- ORCA - An ab initio
- 2001, Max Planck Institut für Strahlenchemie, Mülheim
- (2001) Density Functional and Semiempirical program package, Version 2.1, revision 72
- Neese, F.¹

110
- 33746614482
- (1989) J. Chem. Phys. , vol.90 , pp. 1007
- Dunning, T.H.J.¹

111
- 26344435738
- (1992) J. Chem. Phys. , vol.97 , pp. 2571
- Schäfer, A.¹ Horn, H.² Ahlrichs, R.³

112
- 0007666271
- Universität Karlsruhe, Karlsruhe
- (2001)
- Ahlrichs, R.¹

113
- 0000216001
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

114
- 4243943295
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

115
- 0345491105
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

116
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

117
- 0001475454
- (1999) J. Chem. Phys. , vol.110 , pp. 6158
- Adamo, C.¹ Barone, V.²

118
- 24644462005
- (1995) J. Phys. Chem. , vol.99 , pp. 12764
- Koseki, S.¹ Gordon, M.S.² Schmidt, M.W.³ Matsunaga, N.⁴

119
- 0000070440
- (1998) J. Phys. Chem. A , vol.102 , pp. 10430
- Koseki, S.¹ Schmidt, M.W.² Gordon, M.S.³

120
- 0008791644
- Scientific Computing and Modeling (SCM), Amsterdam, Netherlands
- (1999) Scientific Computing and Modeling (SCM)
- Baerends, E.J.¹ Berces, A.² Bo, C.³

121
- 0003919078
- Van Nostrand Reinhold, New York
- (1979) Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules
- Huber, K.P.¹ Herzberg, G.²

122
- 0007618194
- note

123
- 36849117428
- (1961) J. Chem. Phys. , vol.35 , pp. 149
- Kivelson, D.¹ Neimann, R.²

124
- 0000597645
- (1968) Chimia , vol.22 , pp. 469
- Ammeter, J.¹

125
- 84948313892
- (1984) Comments Inorg. Chem. , vol.3 , pp. 227
- Solomon, E.I.¹

126
- 0008098143
- (1992) Chem. Rev. , vol.92 , pp. 521
- Solomon, E.I.¹ Baldwin, M.J.² Lowery, M.D.³

127
- 0002518861
- (1983) Coord. Chem. Rev. , vol.52 , pp. 87
- Hathaway, B.J.¹

128
- 0003130223
- edited by P. Jensen and P. R. Bunker (Wiley, New York)
- (2000) Computational Molecular Spectroscopy , pp. 169
- Hess, B.A.¹ Marian, C.M.²

129
- 36449006224
- (1994) J. Chem. Phys. , vol.100 , pp. 7429
- Johnson, B.G.¹ Frisch, M.J.²

130
- 0004206183
- B.G. Teubner, Stuttgart
- (1993) Numerische Mathematik
- Schwarz, H.R.¹

131
- 84986450150
- (1982) J. Comput. Chem. , vol.3 , pp. 385
- Almlöf, J.¹ Faegri, K.² Korsell, K.³

132
- 84988137816
- (1989) J. Comput. Chem. , vol.10 , pp. 104
- Häser, M.¹ Ahlrichs, R.²

133
- 0000770899
- (1992) Theor. Chim. Acta , vol.83 , pp. 455
- Häser, M.¹ Ahlrichs, R.² Baron, H.P.³ Weis, P.⁴ Horn, H.⁵

134
- 4243402296
- (1994) J. Chem. Phys. , vol.102 , pp. 346
- Teutler, O.¹ Ahlrichs, R.²

135
- 0043049887
- (1988) J. Chem. Phys. , vol.88 , pp. 2547
- Becke, A.D.¹

136
- 0002759621
- (1994) Chem. Phys. Lett. , vol.219 , pp. 8
- Van Wüllen, C.¹

137
- 0030602764
- (1996) Chem. Phys. Lett. , vol.257 , pp. 213
- Stratmann, R.E.¹ Scuseria, G.E.² Frisch, M.J.³

138
- 0010259404
- (1997) J. Chem. Phys. , vol.106 , pp. 5526
- Challacombe, M.¹ Schwegler, E.²

139
- 0000089238
- (1999) J. Phys. Chem. A , vol.103 , pp. 4782
- Scuseria, G.E.¹

140
- 22944484208
- (1995) Chem. Phys. Lett. , vol.240 , pp. 283
- Eichkorn, K.¹ Treutler, O.² Öhm, H.³ Häser, M.⁴ Ahlrichs, R.⁵

141
- 0000481787
- (1997) Theor. Chim. Acta , vol.97 , pp. 199
- Eichkorn, K.¹ Weigend, F.² Treutler, O.³ Ahlrichs, R.⁴

142
- 0003856620
- for a summary of the geometries and basis sets used in the computations. This document may be retrieved via the EPAPS, or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information
- EPAPS Document no. E-JCPSA6-115-302148

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.