SCOPUS 정보 검색 플랫폼

Journal of Molecular Structure: THEOCHEM

Volumn 401, Issue 1-2, 1997, Pages 45-54

The potential energy surface for the oxywater radical cation transformation to hydrogen peroxide radical cation studied by density functional theory and ab initio methods. Are hybrid density functional methods as accurate as coupled-cluster ab initio methods?

(1) Jursic, Branko S a

a UNIVERSITY OF NEW ORLEANS (United States)

Author keywords

Hybrid DFT; Hydrogen peroxide; Oxywater; Radical cation

Indexed keywords

EID: 0013401782 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/S0166-1280(96)04980-9 Document Type: Article

Times cited : (12)

References (70)

1
- 0005396984
- B.S. Jursic, J. Comp. Chem., 17 (1996) 835.
- (1996) J. Comp. Chem. , vol.17 , pp. 835
- Jursic, B.S.¹

2
- 0001970146
- B.S. Jursic, Int. J. Quant. Chem., 58 (1996) 41.
- (1996) Int. J. Quant. Chem. , vol.58 , pp. 41
- Jursic, B.S.¹

3
- 0002822866
- B.S. Jursic, Int. J. Quant. Chem., 57 (1996) 213.
- (1996) Int. J. Quant. Chem. , vol.57 , pp. 213
- Jursic, B.S.¹

4
- 0041936228
- B.S. Jursic, J. Mol. Struct. (Theochem), 358 (1995) 145.
- (1995) J. Mol. Struct. (Theochem) , vol.358 , pp. 145
- Jursic, B.S.¹

5
- 84987055346
- B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem., 54 (1995) 161.
- (1995) Int. J. Quant. Chem. , vol.54 , pp. 161
- Jursic, B.S.¹ Zdravkovski, Z.²

6
- 24444463226
- B.S. Jursic, Chem. Phys. Lett., 236 (1995) 206.
- (1995) Chem. Phys. Lett. , vol.236 , pp. 206
- Jursic, B.S.¹

7
- 0002851829
- B.S. Jursic, J. Mol. Struct. (Theochem), 389 (1997) 75.
- (1997) J. Mol. Struct. (Theochem) , vol.389 , pp. 75
- Jursic, B.S.¹

8
- 30244538692
- in press
- B.S. Jursic, Int. J. Quant. Chem. in press.
- Int. J. Quant. Chem.
- Jursic, B.S.¹

9
- 84873055189
- Wiley, New York
- W.J. Hehre, L. Rasom, P.v.R. Achleyer, J.A. Pople, Ab Initio Molecular Orbital Theory, Wiley, New York, 1986.
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Rasom, L.² Achleyer, P.V.R.³ Pople, J.A.⁴

10
- 0011111831
- Wavefunction Inc., Irvine, CA
- W.J. Hehre, Critical Assessment of Modern Electronic Structure Methods, Wavefunction Inc., Irvine, CA, 1995.
- (1995) Critical Assessment of Modern Electronic Structure Methods
- Hehre, W.J.¹

11
- 0003422992
- Gaussian Inc., Pittsburgh, PA
- J.B. Foresman, Æ. Frisch, Exploring Chemistry with Electronic Structure Methods: a Guide to Using GAUSSIAN, Gaussian Inc., Pittsburgh, PA, 1993.
- (1993) Exploring Chemistry with Electronic Structure Methods: A Guide to Using GAUSSIAN
- Foresman, J.B.¹ Frisch, Æ.²

12
- 0003841229
- Wavefunction Inc., Irvine, CA
- J.W. Hehre, Practical Strategies for Electronic Structure Calculations, Wavefunction Inc., Irvine, CA, 1995.
- (1995) Practical Strategies for Electronic Structure Calculations
- Hehre, J.W.¹

13
- 0003622715
- Modern density functional theory
- Elsevier, Amsterdam
- J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory. A Tool for Chemistry, Elsevier, Amsterdam, 1995.
- (1995) A Tool for Chemistry
- Seminario, J.M.¹ Politzer, P.²

14
- 0003560924
- Academic, New York
- E.S. Kryachko, E. Ludeña, Energy Density Functional Theory of Many-Electron Systems, Academic, New York, 1990.
- (1990) Energy Density Functional Theory of Many-electron Systems
- Kryachko, E.S.¹ Ludeña, E.²

15
- 0003398526
- Springer, Berlin
- R.M. Dreizler, E.K. Gross, Density Functional Theory, Springer, Berlin, 1990.
- (1990) Density Functional Theory
- Dreizler, R.M.¹ Gross, E.K.²

16
- 0003569570
- Oxford University Press, Oxford
- R.G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

17
- 0003442182
- Springer, New York
- J.K. Labanowski, J.W. Andzelm (Eds.), Density Functional Methods in Chemistry, Springer, New York, 1991.
- (1991) Density Functional Methods in Chemistry
- Labanowski, J.K.¹ Andzelm, J.W.²

18
- 5644303339
- Y. Xie, W.D. Allen, Y. Yamaguchi, H.F. Schaefer III, J. Chem. Phys., 104 (1996) 7615.
- (1996) J. Chem. Phys. , vol.104 , pp. 7615
- Xie, Y.¹ Allen, W.D.² Yamaguchi, Y.³ Schaefer H.F. III⁴

19
- 0001766175
- K.M. Stirk, L.K.M. Kiminkinen, Kenttamaa, H.I. Chem. Rev., 92 (1992) 1649.
- (1992) Chem. Rev. , vol.92 , pp. 1649
- Stirk, K.M.¹ Kiminkinen, L.K.M.² Kenttamaa, H.I.³

20
- 5644273184
- M.J. Frisch, K. Raghavachari, J.A. Pople, W.J. Bouman, L. Radom, Chem. Phys., 75 (1983) 323..
- (1983) Chem. Phys. , vol.75 , pp. 323
- Frisch, M.J.¹ Raghavachari, K.² Pople, J.A.³ Bouman, W.J.⁴ Radom, L.⁵

21
- 0342685882
- B.F. Yates, W.J. Bouman, L. Radom, Tetrahedron, 42 (1986) 6225.
- (1986) Tetrahedron , vol.42 , pp. 6225
- Yates, B.F.¹ Bouman, W.J.² Radom, L.³

22
- 0001361113
- C. Meredith, T.P. Hamilton, H.F. Schaefer III, J. Phys. Chem., 96 (1992) 9250.
- (1992) J. Phys. Chem. , vol.96 , pp. 9250
- Meredith, C.¹ Hamilton, T.P.² Schaefer H.F. III³

23
- 0030123576
- H.H. Huang, H.F. Schaefer III, J. Phys. Chem., 100 (1996) 6076.
- (1996) J. Phys. Chem. , vol.100 , pp. 6076
- Huang, H.H.¹ Schaefer H.F. III²

24
- 0001427291
- B.S. Jursic, J. Org. Chem., 60 (1995) 4721.
- (1995) J. Org. Chem. , vol.60 , pp. 4721
- Jursic, B.S.¹

25
- 37049091012
- B.S. Jursic, Z. Zdravkovski, J. Chem. Soc. Perkin Trans. 2, (1995) 1223.
- (1995) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1223
- Jursic, B.S.¹ Zdravkovski, Z.²

26
- 84981632601
- B.S. Jursic, Z. Zdravkovski, Int. J. Quant. Chem., 56 (1995) 115.
- (1995) Int. J. Quant. Chem. , vol.56 , pp. 115
- Jursic, B.S.¹ Zdravkovski, Z.²

27
- 0000652957
- B.S. Jursic, Chem. Phys. Lett., 244 (1995) 263.
- (1995) Chem. Phys. Lett. , vol.244 , pp. 263
- Jursic, B.S.¹

28
- 0010805737
- B.S. Jursic, J. Mol. Struct., (Theochem) 357 (1995) 243.
- (1995) J. Mol. Struct., (Theochem) , vol.357 , pp. 243
- Jursic, B.S.¹

29
- 0000782133
- B.S. Jursic, J. Mol. Struct., (Theochem) 358 (1995) 139.
- (1995) J. Mol. Struct., (Theochem) , vol.358 , pp. 139
- Jursic, B.S.¹

30
- 0001223947
- B.S. Jursic, J. Chem. Phys., 104 (1996) 4151.
- (1996) J. Chem. Phys. , vol.104 , pp. 4151
- Jursic, B.S.¹

31
- 0005396984
- B.S. Jursic, J. Comp. Chem., 17 (1996) 835.
- (1996) J. Comp. Chem. , vol.17 , pp. 835
- Jursic, B.S.¹

32
- 0042935622
- B.S. Jursic, J. Chem. Soc. Perkin Trans., 2 (1996) 1021.
- (1996) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1021
- Jursic, B.S.¹

33
- 0004133516
- Gaussian Inc., Pittsburgh, PA
- M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision B.3, Gaussian Inc., Pittsburgh, PA, 1995.
- (1995) GAUSSIAN 94, Revision B.3
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.⁸ Petersson, G.A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Peng, C.Y.¹⁶ Ayala, P.Y.¹⁷ Chen, W.¹⁸ Wong, M.W.¹⁹ Andres, J.L.²⁰ more..

34
- 36549094943
- J.A. Pople, M. Head-Gordon, D.J. Fox, K. Raghavachari, L.A. Curtiss, J. Chem. Phys., 90 (1989) 5622.
- (1989) J. Chem. Phys. , vol.90 , pp. 5622
- Pople, J.A.¹ Head-Gordon, M.² Fox, D.J.³ Raghavachari, K.⁴ Curtiss, L.A.⁵

35
- 0000664876
- L.A. Curtiss, C. Jones, G.W. Trucks, K. Raghavachari, J.A. Pople, J. Chem. Phys., 93 (1990) 2537.
- (1990) J. Chem. Phys. , vol.93 , pp. 2537
- Curtiss, L.A.¹ Jones, C.² Trucks, G.W.³ Raghavachari, K.⁴ Pople, J.A.⁵

36
- 0041401966
- L.A. Curtiss, K. Raghavachari, G.W. Trucks, J.A. Pople, J. Chem. Phys., 94 (1991) 7221.
- (1991) J. Chem. Phys. , vol.94 , pp. 7221
- Curtiss, L.A.¹ Raghavachari, K.² Trucks, G.W.³ Pople, J.A.⁴

37
- 36449002507
- L.A. Curtiss, K. Raghavachari, J.A. Pople, J. Chem. Phys., 98 (1993) 1293.
- (1993) J. Chem. Phys. , vol.98 , pp. 1293
- Curtiss, L.A.¹ Raghavachari, K.² Pople, J.A.³

38
- 0000189651
- A.D. Becke, J. Chem. Phys., 98 (1993) 5648.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

39
- 4243553426
- A.D. Becke, Phys. Rev., A 38 (1988) 3098.
- (1988) Phys. Rev., A , vol.38 , pp. 3098
- Becke, A.D.¹

40
- 0013498446
- The self-consistent field for molecular and solids
- McGraw-Hill, New York
- J.C. Slater, Quantum Theory of Molecular and Solids, vol. 4, The Self-Consistent Field for Molecular and Solids, McGraw-Hill, New York, 1974.
- (1974) Quantum Theory of Molecular and Solids , vol.4
- Slater, J.C.¹

41
- 5944261746
- J.P. Perdew, Phys. Rev., B 33 (1986) 8822.
- (1986) Phys. Rev., B , vol.33 , pp. 8822
- Perdew, J.P.¹

42
- 0000689264
- J.P. Perdew, Phys. Rev., B 34 (1987) 7046.
- (1987) Phys. Rev., B , vol.34 , pp. 7046
- Perdew, J.P.¹

43
- 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

44
- 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

45
- 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

46
- 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

47
- 0004133516
- Gaussian Inc., Pittsburgh, PA
- M.J. Frisch, Æ. Frisch, J.B. Foresman, GAUSSIAN 94 User's Reference, Gaussian Inc., Pittsburgh, PA, 1995.
- (1995) GAUSSIAN 94 User's Reference
- Frisch, M.J.¹ Frisch, Æ.² Foresman, J.B.³

48
- 85022583881
- M.S. Gordon, Chem. Phys. Lett., 76 (1980) 163.
- (1980) Chem. Phys. Lett. , vol.76 , pp. 163
- Gordon, M.S.¹

49
- 84986468715
- T. Clark, J. Chandrasekhar, G.W. Spitznagel, P.v.R. Schleyer, J. Comp. Chem., 4 (1983) 294.
- (1983) J. Comp. Chem. , vol.4 , pp. 294
- Clark, T.¹ Chandrasekhar, J.² Spitznagel, G.W.³ Schleyer, P.V.R.⁴

50
- 36549091139
- M.J. Frisch, J.A. Pople, J.S. Binkley, J. Chem. Phys., 80 (1984) 3265.
- (1984) J. Chem. Phys. , vol.80 , pp. 3265
- Frisch, M.J.¹ Pople, J.A.² Binkley, J.S.³

51
- 34547544565
- W. Chen, H.B. Schlegel, J. Chem. Phys., 101 (1994) 5957.
- (1994) J. Chem. Phys. , vol.101 , pp. 5957
- Chen, W.¹ Schlegel, H.B.²

52
- 2342430094
- C.C.J. Roothan, Rev. Mod. Phys., 23 (1951) 69.
- (1951) Rev. Mod. Phys. , vol.23 , pp. 69
- Roothan, C.C.J.¹

53
- 3342906428
- J.A. Pople, R.K. Nesbet, J. Chem. Phys., 22 (1959) 571.
- (1959) J. Chem. Phys. , vol.22 , pp. 571
- Pople, J.A.¹ Nesbet, R.K.²

54
- 0041434860
- B.S. Jursic, Z. Zdravkovski, J. Mol. Struct., (Theochem) 303 (1994) 177.
- (1994) J. Mol. Struct., (Theochem) , vol.303 , pp. 177
- Jursic, B.S.¹ Zdravkovski, Z.²

55
- 0042935622
- B.S. Jursic, J. Chem. Soc. Perkin Trans., 2 (1996) 1021.
- (1996) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1021
- Jursic, B.S.¹

56
- 30244571645
- submitted
- B.S. Jursic, J. Chem. Edu., submitted.
- J. Chem. Edu.
- Jursic, B.S.¹

57
- 36749114738
- R. Krishnan, H.B. Schlegel, J.A. Pople, J. Chem. Phys., 72 (1980) 4654.
- (1980) J. Chem. Phys. , vol.72 , pp. 4654
- Krishnan, R.¹ Schlegel, H.B.² Pople, J.A.³

58
- 0001377468
- K. Raghavachari, J.A. Pople, Int. J. Quant. Chem., 20 (1981) 167.
- (1981) Int. J. Quant. Chem. , vol.20 , pp. 167
- Raghavachari, K.¹ Pople, J.A.²

59
- 4243659819
- M.J. Frisch, I.N. Ragazos, M.A. Robb, H.B. Schlegel, Chem. Phys. Lett., 219 (1994) 151.
- (1994) Chem. Phys. Lett. , vol.219 , pp. 151
- Frisch, M.J.¹ Ragazos, I.N.² Robb, M.A.³ Schlegel, H.B.⁴

60
- 36549098398
- G.E. Scuseria, C.L. Janssen, H.F. Schaefer III, J. Chem. Phys., 89 (1988) 7382.
- (1988) J. Chem. Phys. , vol.89 , pp. 7382
- Scuseria, G.E.¹ Janssen, C.L.² Schaefer H.F. III³

61
- 36549094556
- G.E. Scuseria, H.F. Schaefer III, J. Chem. Phys., 90 (1989) 3700.
- (1989) J. Chem. Phys. , vol.90 , pp. 3700
- Scuseria, G.E.¹ Schaefer H.F. III²

62
- 30244444105
- in press
- B.S. Jursic, Int. J. Quant. Chem., in press.
- Int. J. Quant. Chem.
- Jursic, B.S.¹

63
- 0031550176
- B.S. Jursic, Chem. Phys. Lett., 264 (1997) 113.
- (1997) Chem. Phys. Lett. , vol.264 , pp. 113
- Jursic, B.S.¹

64
- 0042170759
- B.S. Jursic, J. Mol. Struct. (Theochem), 366 (1996) 109.
- (1996) J. Mol. Struct. (Theochem) , vol.366 , pp. 109
- Jursic, B.S.¹

65
- 33751147084
- B.S. Jursic, J. Chem. Soc. Faraday Trans., 92 (1996) 3467.
- (1996) J. Chem. Soc. Faraday Trans. , vol.92 , pp. 3467
- Jursic, B.S.¹

66
- 30244556769
- in press
- B.S. Jursic, J. Chem. Soc. Perkin Trans., 2, in press.
- J. Chem. Soc. Perkin Trans. , pp. 2
- Jursic, B.S.¹

67
- 30244466754
- in press
- B.S. Jursic, J. Phys. Chem., in press.
- J. Phys. Chem.
- Jursic, B.S.¹

68
- 30244517117
- in press
- B.S. Jursic, J. Mol. Struct. (Theochem), in press.
- J. Mol. Struct. (Theochem)
- Jursic, B.S.¹

69
- 30244433005
- in press
- B.S. Jursic, Int. J. Quant. Chem., in press.
- Int. J. Quant. Chem.
- Jursic, B.S.¹

70
- 0004779780
- B.S. Jursic, J. Mol. Struct. (Theochem), 370 (1996) 85.
- (1996) J. Mol. Struct. (Theochem) , vol.370 , pp. 85
- Jursic, B.S.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.