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Journal of Molecular Structure: THEOCHEM

Volumn 433, Issue 1-3, 1998, Pages 181-192

Ab initio molecular study of hydrogen peroxide. Application of density functional methods

(3) Dobado, J A a Molina Molina, José a Olea, Dolores Portal a

a UNIVERSITY OF GRANADA (Spain)

Author keywords

Ab initio; Density functional method; Hydrogen peroxide; Molecular geometry

Indexed keywords

EID: 0000093397 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(98)00024-4 Document Type: Article

Times cited : (17)

References (83)

1
- 10644250257
- P. Hohenberg, W. Kohn, Phys. Rev. B 136 (1964) 864.
- (1964) Phys. Rev. B , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

2
- 0042113153
- W. Kohn, L.S. Sham, Phys. Rev. A 140 (1965) 1133.
- (1965) Phys. Rev. A , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.S.²

3
- 0018605084
- M. Levy, Proc. Natl. Acad. Sci. U.S.A. 76 (1979) 6062.
- (1979) Proc. Natl. Acad. Sci. U.S.A. , vol.76 , pp. 6062
- Levy, M.¹

4
- 0003569570
- Oxford University, New York
- R.G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford University, New York, 1989.
- (1989) Density-Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

5
- 0003442182
- Springer, New York
- J.K. Labanowski and J. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991.
- (1991) Density Functional Methods in Chemistry
- Labanowski, J.K.¹ Andzelm, J.²

6
- 51149210200
- R.O. Jones, O. Gurnnarsson, Rev. Mod. Phys. 61 (1990) 689.
- (1990) Rev. Mod. Phys. , vol.61 , pp. 689
- Jones, R.O.¹ Gurnnarsson, O.²

7
- 0344791553
- T. Ziegler, Chem. Rev. 91 (1991) 651.
- (1991) Chem. Rev. , vol.91 , pp. 651
- Ziegler, T.¹

8
- 0003560924
- Kluwer Academic, London
- E.S. Kryachko and E.V. Ludeña, Energy Density Functional Theory of Many Electron Systems, Kluwer Academic, London, 1990.
- (1990) Energy Density Functional Theory of Many Electron Systems
- Kryachko, E.S.¹ Ludeña, E.V.²

9
- 5344232822
- E.P. Wigner, Trans. Faraday Soc. 34 (1938) 678.
- (1938) Trans. Faraday Soc. , vol.34 , pp. 678
- Wigner, E.P.¹

10
- 0014491693
- F. Herman, J.P. Van Dyke, I.B. Ortenburger, Phys. Rev. Lett. 22 (1969) 807.
- (1969) Phys. Rev. Lett. , vol.22 , pp. 807
- Herman, F.¹ Van Dyke, J.P.² Ortenburger, I.B.³

11
- 0003460779
- McGraw-Hill, New York
- J.C. Slater, Quantun Theory of Molecules and Solids, Vol. 4, The Self-Consistent Field for Molecules and Solids, McGraw-Hill, New York, 1974.
- (1974) Quantun Theory of Molecules and Solids, Vol. 4, the Self-Consistent Field for Molecules and Solids , vol.4
- Slater, J.C.¹

12
- 0001526795
- G. Brual Jr., , S.M. Rothstein, J. Chem. Phys. 69 (1978) 1177.
- (1978) J. Chem. Phys. , vol.69 , pp. 1177
- Brual G., Jr.¹ Rothstein, S.M.²

13
- 0000216001
- S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 58 (1980) 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

14
- 26144450583
- J.P. Perdew, A. Zunger, Phys. Rev. B 23 (1981) 5048.
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

15
- 0039892284
- A.D. Becke, J. Chem. Phys. 84 (1986) 4524.
- (1986) J. Chem. Phys. , vol.84 , pp. 4524
- Becke, A.D.¹

16
- 0001295120
- S.K. Ghosh, R.G. Parr, Phys. Rev. A 34 (1986) 785.
- (1986) Phys. Rev. A , vol.34 , pp. 785
- Ghosh, S.K.¹ Parr, R.G.²

17
- 5944261746
- J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

18
- 36549091903
- A.D. Becke, J. Chem. Phys. 88 (1988) 1053.
- (1988) J. Chem. Phys. , vol.88 , pp. 1053
- Becke, A.D.¹

19
- 4243553426
- A.D. Becke, Phys. Rev. A 38 (1988) 3098.
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

20
- 0347059924
- A. Cedillo, J. Robles, J.L. Gásquez, Phys. Rev. A 38 (1988) 1697.
- (1988) Phys. Rev. A , vol.38 , pp. 1697
- Cedillo, A.¹ Robles, J.² Gásquez, J.L.³

21
- 0345491105
- C. Lee, W. Yang, R.G. Parr, Phys. Rev. B 37 (1988) 785.
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

22
- 0001181555
- L.C. Wilson, M. Levy, Phys. Rev. B 41 (1990) 12930.
- (1990) Phys. Rev. B , vol.41 , pp. 12930
- Wilson, L.C.¹ Levy, M.²

23
- 0000467832
- G.J. Laming, V. Termath, N.C. Handy, J. Chem. Phys. 99 (1993) 8765.
- (1993) J. Chem. Phys. , vol.99 , pp. 8765
- Laming, G.J.¹ Termath, V.² Handy, N.C.³

24
- 0346429751
- M.P.C.M. Krijn, D. Feil, Chem. Phys. Lett. 150 (1988) 45.
- (1988) Chem. Phys. Lett. , vol.150 , pp. 45
- Krijn, M.P.C.M.¹ Feil, D.²

25
- 0038596731
- B. Mielich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Mielich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

26
- 84990634378
- F. Sim, D.R. Salahub, S. Chim, Int. J. Quantum Chem. 43 (1992) 463.
- (1992) Int. J. Quantum Chem. , vol.43 , pp. 463
- Sim, F.¹ Salahub, D.R.² Chim, S.³

27
- 0000712790
- P.M.W. Gill, B.G. Johnson, J.A. Pople, M.J. Frisch, Chem. Phys. Lett. 197 (1992) 499.
- (1992) Chem. Phys. Lett. , vol.197 , pp. 499
- Gill, P.M.W.¹ Johnson, B.G.² Pople, J.A.³ Frisch, M.J.⁴

28
- 3342922190
- J. Andzelm, E. Wimmer, J. Chem. Phys. 96 (1992) 1280.
- (1992) J. Chem. Phys. , vol.96 , pp. 1280
- Andzelm, J.¹ Wimmer, E.²

29
- 0000102988
- B.G. Johnson, P.M.W. Gill, J.A. Pople, J. Chem. Phys. 97 (1992) 7846.
- (1992) J. Chem. Phys. , vol.97 , pp. 7846
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

30
- 0000566579
- R.M. Dikson, A.D. Becke, J. Chem. Phys. 99 (1993) 3898.
- (1993) J. Chem. Phys. , vol.99 , pp. 3898
- Dikson, R.M.¹ Becke, A.D.²

31
- 16444375810
- B.G. Johnson, P.M.W. Gill, J.A. Pople, J. Chem. Phys. 98 (1993) 5612.
- (1993) J. Chem. Phys. , vol.98 , pp. 5612
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

32
- 36449000970
- H. Chen, M. Krasowski, G. Fitzgerald, J. Chem. Phys. 98 (1993) 8710.
- (1993) J. Chem. Phys. , vol.98 , pp. 8710
- Chen, H.¹ Krasowski, M.² Fitzgerald, G.³

33
- 0000617607
- S.M. Colwell, C.W. Murray, N.C. Handy, R.D. Amos, Chem. Phys. Lett. 210 (1993) 261.
- (1993) Chem. Phys. Lett. , vol.210 , pp. 261
- Colwell, S.M.¹ Murray, C.W.² Handy, N.C.³ Amos, R.D.⁴

34
- 36449002758
- J. Guan, P. Duffy, J.T. Carter, D.P. Chong, K.C. Casida, M.E. Casida, M. Wrinn, J. Chem. Phys. 98 (1993) 4753.
- (1993) J. Chem. Phys. , vol.98 , pp. 4753
- Guan, J.¹ Duffy, P.² Carter, J.T.³ Chong, D.P.⁴ Casida, K.C.⁵ Casida, M.E.⁶ Wrinn, M.⁷

35
- 0010846797
- J.M. Seminario, Chem. Phys. Lett. 206 (1993) 547.
- (1993) Chem. Phys. Lett. , vol.206 , pp. 547
- Seminario, J.M.¹

36
- 0000271812
- K. Kim, K.D. Jordan, Chem. Phys. Lett. 218 (1994) 261.
- (1994) Chem. Phys. Lett. , vol.218 , pp. 261
- Kim, K.¹ Jordan, K.D.²

37
- 0011000632
- D.P. Chong, Chem. Phys. Lett. 217 (1994) 539.
- (1994) Chem. Phys. Lett. , vol.217 , pp. 539
- Chong, D.P.¹

38
- 0010955450
- C. Sosa, C. Lee, G. Fitzgerald, R.A. Eades, Chem. Phys. Lett. 211 (1993) 265.
- (1993) Chem. Phys. Lett. , vol.211 , pp. 265
- Sosa, C.¹ Lee, C.² Fitzgerald, G.³ Eades, R.A.⁴

39
- 0000795829
- J. Andzelm, C. Sosa, R.A. Eades, J. Phys. Chem. 97 (1993) 4664.
- (1993) J. Phys. Chem. , vol.97 , pp. 4664
- Andzelm, J.¹ Sosa, C.² Eades, R.A.³

40
- 85034919851
- R.V. Staton, K.M. Merz Jr., J. Chem. Phys. 100 (1994) 434.
- (1994) J. Chem. Phys. , vol.100 , pp. 434
- Staton, R.V.¹ Merz K.M., Jr.²

41
- 0345081393
- T.H. Dunning, N.W. Winter, Chem. Phys. Lett., 11 (1971) 194; J. Chem. Phys., 63 (1975) 1847.
- (1971) Chem. Phys. Lett. , vol.11 , pp. 194
- Dunning, T.H.¹ Winter, N.W.²

42
- 0008076617
- T.H. Dunning, N.W. Winter, Chem. Phys. Lett., 11 (1971) 194; J. Chem. Phys., 63 (1975) 1847.
- (1975) J. Chem. Phys. , vol.63 , pp. 1847

43
- 0000331033
- D. Cremer, J. Chem. Phys. 69 (1978) 4440.
- (1978) J. Chem. Phys. , vol.69 , pp. 4440
- Cremer, D.¹

44
- 36549096068
- R. Block, L. Jansen, J. Chem. Phys. 82 (1985) 3322.
- (1985) J. Chem. Phys. , vol.82 , pp. 3322
- Block, R.¹ Jansen, L.²

45
- 0001197514
- J.E. Carpenter, F. Weinhold, J. Phys. Chem., 90 (1986) 6405; 92 (1988) 4295, 4306.
- (1986) J. Phys. Chem. , vol.90 , pp. 6405
- Carpenter, J.E.¹ Weinhold, F.²

46
- 0000563221
- J.E. Carpenter, F. Weinhold, J. Phys. Chem., 90 (1986) 6405; 92 (1988) 4295, 4306.
- (1988) J. Phys. Chem. , vol.92 , pp. 4295

47
- 5644292362
- L.B. Harding, J. Phys. Chem. 93 (1989) 8004.
- (1989) J. Phys. Chem. , vol.93 , pp. 8004
- Harding, L.B.¹

48
- 0042087641
- C. Getino, B.G. Sumpter, J. Santamaria, G.S. Ezra, J. Phys. Chem. 94 (1990) 3995.
- (1990) J. Phys. Chem. , vol.94 , pp. 3995
- Getino, C.¹ Sumpter, B.G.² Santamaria, J.³ Ezra, G.S.⁴

49
- 0000214794
- D. Christen, H.-G. Mack, H. Oberhammer, Tetrahedron 44 (1988) 7363.
- (1988) Tetrahedron , vol.44 , pp. 7363
- Christen, D.¹ Mack, H.-G.² Oberhammer, H.³

50
- 0026412230
- W.A. Sokalski, J. Lai, N. Luo, S. Sun, M. Shiba, R. Ornstein, R. Rein, Int. Quantum Chem. Biol. Symp. 18 (1991) 61.
- (1991) Int. Quantum Chem. Biol. Symp. , vol.18 , pp. 61
- Sokalski, W.A.¹ Lai, J.² Luo, N.³ Sun, S.⁴ Shiba, M.⁵ Ornstein, R.⁶ Rein, R.⁷

51
- 34248188166
- R.H. Hunt, R.A. Leacock, C.W. Peters, K.T. Hecht, J. Chem. Phys. 42 (1965) 1931.
- (1965) J. Chem. Phys. , vol.42 , pp. 1931
- Hunt, R.H.¹ Leacock, R.A.² Peters, C.W.³ Hecht, K.T.⁴

52
- 0001336835
- G.A. Khachkuruzov, I. Przhevalskii, Opt. Spektrosk., 36 (1974) 299; 44 (1978) 194.
- (1974) Opt. Spektrosk. , vol.36 , pp. 299
- Khachkuruzov, G.A.¹ Przhevalskii, I.²

53
- 84990663018
- G.A. Khachkuruzov, I. Przhevalskii, Opt. Spektrosk., 36 (1974) 299; 44 (1978) 194.
- (1978) Opt. Spektrosk. , vol.44 , pp. 194

54
- 0001061919
- J. Koput, J. Mol. Spectrosc. 115 (1986) 438.
- (1986) J. Mol. Spectrosc. , vol.115 , pp. 438
- Koput, J.¹

55
- 0001877003
- W.B. Olson, R.H. Hunt, B.W. Young, A.G. Maki, J. Brault, J. Mol. Spectrosc. 127 (1988) 12.
- (1988) J. Mol. Spectrosc. , vol.127 , pp. 12
- Olson, W.B.¹ Hunt, R.H.² Young, B.W.³ Maki, A.G.⁴ Brault, J.⁵

56
- 36549092530
- J.M. Flaud, C. Camy-Peyret, J.W.C. Johns, B. Carli, J. Chem. Phys. 91 (1989) 1504.
- (1989) J. Chem. Phys. , vol.91 , pp. 1504
- Flaud, J.M.¹ Camy-Peyret, C.² Johns, J.W.C.³ Carli, B.⁴

57
- 0001183432
- J. Koput, Chem. Phys. Lett. 236 (1995) 516.
- (1995) Chem. Phys. Lett. , vol.236 , pp. 516
- Koput, J.¹

58
- 0001188539
- A.P. Rendel, T.J. Lee, J. Chem. Phys. 101 (1994) 400.
- (1994) J. Chem. Phys. , vol.101 , pp. 400
- Rendel, A.P.¹ Lee, T.J.²

59
- 36449000190
- R. Fournier, A.E. DePristo, J. Chem. Phys. 96 (1992) 1183.
- (1992) J. Chem. Phys. , vol.96 , pp. 1183
- Fournier, R.¹ DePristo, A.E.²

60
- 0000624181
- V. Barone, J. Chem. Phys. 101 (1994) 10666.
- (1994) J. Chem. Phys. , vol.101 , pp. 10666
- Barone, V.¹

61
- 0000396782
- J.A. Dobado, J. Molina Molina, J. Phys. Chem. 97 (1993) 7499.
- (1993) J. Phys. Chem. , vol.97 , pp. 7499
- Dobado, J.A.¹ Molina Molina, J.²

62
- 0000001060
- J.A. Dobado, J. Molina Molina, J. Phys. Chem. 98 (1994) 1819.
- (1994) J. Phys. Chem. , vol.98 , pp. 1819
- Dobado, J.A.¹ Molina Molina, J.²

63
- 0000990765
- J.A. Dobado, J. Molina Molina, J. Phys. Chem. 98 (1994) 7819.
- (1994) J. Phys. Chem. , vol.98 , pp. 7819
- Dobado, J.A.¹ Molina Molina, J.²

64
- 0004133516
- Gaussian, Inc., Pittsburgh PA
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Reploge, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, G. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian 92/DFT, Revision G.2, Gaussian, Inc., Pittsburgh PA, 1993.
- (1993) Gaussian 92/DFT, Revision G.2
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Wong, M.W.⁶ Foresman, J.B.⁷ Robb, M.A.⁸ Head-Gordon, M.⁹ Reploge, E.S.¹⁰ Gomperts, R.¹¹ Andres, J.L.¹² Raghavachari, K.¹³ Binkley, J.S.¹⁴ Gonzales, G.¹⁵ Martin, R.L.¹⁶ Fox, D.J.¹⁷ Defrees, D.J.¹⁸ Baker, J.¹⁹ Stewart, J.J.P.²⁰ Pople, J.A.²¹ more..

65
- 0001447932
- (a)P.M.W. Gill, B.G. Johnson, J.A. Pople, Chem. Phys. Lett., 209 (1993) 506.
- (1993) Chem. Phys. Lett. , vol.209 , pp. 506
- Gill, P.M.W.¹ Johnson, B.G.² Pople, J.A.³

66
- 0001610389
- (b) B.G. Johnson and M.J. Frisch, Chem. Phys. Lett., 216 (1993) 133.
- (1993) Chem. Phys. Lett. , vol.216 , pp. 133
- Johnson, B.G.¹ Frisch, M.J.²

67
- 36449006224
- (c) B.G. Johnson and M.J. Frisch, J. Chem. Phys., 100 (1994) 7429.
- (1994) J. Chem. Phys. , vol.100 , pp. 7429
- Johnson, B.G.¹ Frisch, M.J.²

68
- 33744691386
- D.M. Ceperley, B.J. Alder, Phys. Rev. Lett. 45 (1980) 566.
- (1980) Phys. Rev. Lett. , vol.45 , pp. 566
- Ceperley, D.M.¹ Alder, B.J.²

69
- 0038596731
- B. Miehlich, A. Savin, H. Stoll, H. Preuss, Chem. Phys. Lett. 157 (1989) 200.
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

70
- 5944261746
- J.P. Perdew, Phys. Rev. B 33 (1986) 8822.
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

71
- 0026171362
- J.P. Perdew, Physica, B 172 (1991) 1.
- (1991) Physica, B , vol.172 , pp. 1
- Perdew, J.P.¹

72
- 33645898818
- J.P. Perdew, Y. Wang, Phys. Rev. B 45 (1992) 13244.
- (1992) Phys. Rev. B , vol.45 , pp. 13244
- Perdew, J.P.¹ Wang, Y.²

73
- 0000189651
- A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

74
- 26844534384
- R. Krishnan, J.S. Binkley, R. Seeger, J.A. Pople, J. Chem. Phys. 72 (1980) 650.
- (1980) J. Chem. Phys. , vol.72 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

75
- 84986439201
- H.B. Schlegel, J. Comput. Chem. 3 (1982) 214.
- (1982) J. Comput. Chem. , vol.3 , pp. 214
- Schlegel, H.B.¹

76
- 36549092530
- J.M. Fland, C. Camy-Peyret, J.W.C. Johns, B. Carli, J. Chem. Phys. 91 (1989) 1504.
- (1989) J. Chem. Phys. , vol.91 , pp. 1504
- Fland, J.M.¹ Camy-Peyret, C.² Johns, J.W.C.³ Carli, B.⁴

77
- 36449005272
- T.J. Lee, C.M. Rohlfing, J.E. Rice, J. Chem. Phys. 97 (1992) 6593.
- (1992) J. Chem. Phys. , vol.97 , pp. 6593
- Lee, T.J.¹ Rohlfing, C.M.² Rice, J.E.³

78
- 0000981080
- A. Willetts, J.F. Gaw, N.C. Handy, J. Mol. Spectrosc. 135 (1989) 370.
- (1989) J. Mol. Spectrosc. , vol.135 , pp. 370
- Willetts, A.¹ Gaw, J.F.² Handy, N.C.³

79
- 0001361113
- C. Meredith, T.P. Hamilton, H.F. Schaefer, J. Phys. Chem. 96 (1992) 9250.
- (1992) J. Phys. Chem. , vol.96 , pp. 9250
- Meredith, C.¹ Hamilton, T.P.² Schaefer, H.F.³

80
- 0346429722
- A. Chung-Phillips, K.A. Jebber, J. Chem. Phys. 102 (1995) 7081.
- (1995) J. Chem. Phys. , vol.102 , pp. 7081
- Chung-Phillips, A.¹ Jebber, K.A.²

81
- 0030123576
- H.H. Huang, Y. Xie, H.F. Schaefer III, J. Phys. Chem. 100 (1996) 6076.
- (1996) J. Phys. Chem. , vol.100 , pp. 6076
- Huang, H.H.¹ Xie, Y.² Schaefer H.F. III³

82
- 0003998388
- CRC Press Inc., Boca Raton, Florida
- R.C. Weast (Ed.), CRC Handbook of Chemistry and Physics, 65th edn., CRC Press Inc., Boca Raton, Florida.
- CRC Handbook of Chemistry and Physics, 65th Edn.
- Weast, R.C.¹

83
- 36849097876
- R.M. Stevens, J. Chem. Phys. 53 (1970) 1397.
- (1970) J. Chem. Phys. , vol.53 , pp. 1397
- Stevens, R.M.¹

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