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International Journal of Quantum Chemistry

Volumn 64, Issue 2, 1997, Pages 255-261

Computation of some ionization potentials for second-row elements by Ab initio and density functional theory methods

(1) Jursic, Branko S a

a UNIVERSITY OF NEW ORLEANS (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001582745 PISSN: 00207608 EISSN: None Source Type: Journal
DOI: 10.1002/(SICI)1097-461X(1997)64:2<255::AID-QUA14>3.0.CO;2-8 Document Type: Article

Times cited : (16)

References (59)

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

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

3
- 84987055346
- B. S. Jursic and Z. Zdravkovski, Int. J, Quant. Chem. 54, 161 (1995); B. J. Jursic, Chem. Phys. Lett. 236, 206 (1995).
- (1995) Int. J, Quant. Chem. , vol.54 , pp. 161
- Jursic, B.S.¹ Zdravkovski, Z.²

4
- 24444463226
- B. S. Jursic and Z. Zdravkovski, Int. J, Quant. Chem. 54, 161 (1995); B. J. Jursic, Chem. Phys. Lett. 236, 206 (1995).
- (1995) Chem. Phys. Lett. , vol.236 , pp. 206
- Jursic, B.J.¹

5
- 0001970146
- B. S. Jursic, Int. J. Quant. Chem. 58, 41 (1996).
- (1996) Int. J. Quant. Chem. , vol.58 , pp. 41
- Jursic, B.S.¹

6
- 0041936228
- B. S. Jursic, J. Mol. Struct. (Theochem) 358, 145 (1996).
- (1996) J. Mol. Struct. (Theochem) , vol.358 , pp. 145
- Jursic, B.S.¹

7
- 3342999042
- D. A. Dixon, J. Andzelm, G. Fitzerald, and E. Wimmer, J. Phys. Chem. 95, 9197 (1991); B. S. Jursic, J. Mol. Struct. (Theochem) 336, 97 (1996).
- (1991) J. Phys. Chem. , vol.95 , pp. 9197
- Dixon, D.A.¹ Andzelm, J.² Fitzerald, G.³ Wimmer, E.⁴

8
- 0001940594
- D. A. Dixon, J. Andzelm, G. Fitzerald, and E. Wimmer, J. Phys. Chem. 95, 9197 (1991); B. S. Jursic, J. Mol. Struct. (Theochem) 336, 97 (1996).
- (1996) J. Mol. Struct. (Theochem) , vol.336 , pp. 97
- Jursic, B.S.¹

9
- 0013663977
- R. O. Jones, J. Chem. Phys. 82, 325 (1985); J. Mol. Struct. (Theochem), to appear.
- (1985) J. Chem. Phys. , vol.82 , pp. 325
- Jones, R.O.¹

10
- 0013663977
- to appear
- R. O. Jones, J. Chem. Phys. 82, 325 (1985); J. Mol. Struct. (Theochem), to appear.
- J. Mol. Struct. (Theochem)

11
- 0011492439
- D. A. Dixon and R. L. DeKock, J. Chem. Phys. 97, 1157 (1992).
- (1992) J. Chem. Phys. , vol.97 , pp. 1157
- Dixon, D.A.¹ DeKock, R.L.²

12
- 37049091012
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- (1995) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1223
- Jursic, B.S.¹ Zdravkowski, Z.²

13
- 0000652957
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- (1995) Chem. Lett. , vol.244 , pp. 263
- Jursic, B.S.¹

14
- 84981632601
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- (1995) Int. J. Quant. Chem. , vol.56 , pp. 115
- Jursic, B.S.¹ Zdravkovski, Z.²

15
- 0002822866
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- (1996) Int. J. Quant. Chem. , vol.57 , pp. 213
- Jursic, B.S.¹

16
- 37049091012
- to appear
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- Int. J. Quant. Chem.
- Jursic, B.S.¹

17
- 0005396984
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- (1996) J. Comp. Chem. , vol.17 , pp. 835
- Jursic, B.S.¹

18
- 3342888399
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- (1996) J. Mol. Chem. , vol.365 , pp. 75
- Jursic, B.S.¹

19
- 0042935622
- B. S. Jursic and Z. Zdravkowski, J. Chem. Soc. Perkin Trans. 2, 1223 (1995); B. S. Jursic, Chem. Lett. 244, 263 (1995); B. S. Jursic and Z. Zdravkovski, Int. J. Quant. Chem. 56, 115 (1995); B. S. Jursic, Int. J. Quant. Chem. 57, 213 (1996); B. S. Jursic, Int. J. Quant. Chem., to appear; B. S. Jursic, J. Comp. Chem. 17, 835 (1996); B. S. Jursic, J. Mol. Chem. 365, 75 (1996); B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 1021 (1996).
- (1996) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 1021
- Jursic, B.S.¹

20
- 0014491693
- F. Herman, J. P. Van Dyke, and I. B. Ortenberger, Phys. Rev. Lett. 22, 807 (1967).
- (1967) Phys. Rev. Lett. , vol.22 , pp. 807
- Herman, F.¹ Van Dyke, J.P.² Ortenberger, I.B.³

21
- 3343027270
- D. C. Langreth and M. Mehl, Phys. Rev. Lett. 47, 446 (1981); D. C. Langreth and M. Mehl, Phys. Rev. B 28, 1809 (1983); D. C. Langreth and M. Mehl, Phys. Rev. B 29, 2310 (1984).
- (1981) Phys. Rev. Lett. , vol.47 , pp. 446
- Langreth, D.C.¹ Mehl, M.²

22
- 33744596259
- D. C. Langreth and M. Mehl, Phys. Rev. Lett. 47, 446 (1981); D. C. Langreth and M. Mehl, Phys. Rev. B 28, 1809 (1983); D. C. Langreth and M. Mehl, Phys. Rev. B 29, 2310 (1984).
- (1983) Phys. Rev. B , vol.28 , pp. 1809
- Langreth, D.C.¹ Mehl, M.²

23
- 3342942176
- D. C. Langreth and M. Mehl, Phys. Rev. Lett. 47, 446 (1981); D. C. Langreth and M. Mehl, Phys. Rev. B 28, 1809 (1983); D. C. Langreth and M. Mehl, Phys. Rev. B 29, 2310 (1984).
- (1984) Phys. Rev. B , vol.29 , pp. 2310
- Langreth, D.C.¹ Mehl, M.²

24
- 14344278811
- D. C. Langreth and J. P. Perdew, Phys. Rev. B 15, 2884 (1977).
- (1977) Phys. Rev. B , vol.15 , pp. 2884
- Langreth, D.C.¹ Perdew, J.P.²

25
- 5944261746
- J. P. Perdew, Phys. Rev. B 33, 8822 (1986); J. P. Perdew, Phys. Rev. B 34, 7046 (1987).
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

26
- 5944261746
- J. P. Perdew, Phys. Rev. B 33, 8822 (1986); J. P. Perdew, Phys. Rev. B 34, 7046 (1987).
- (1987) Phys. Rev. B , vol.34 , pp. 7046
- Perdew, J.P.¹

27
- 18144378706
- J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
- (1986) Phys. Rev. B , vol.33 , pp. 8800
- Perdew, J.P.¹ Wang, Y.²

28
- 4243553426
- A. D. Becke, Phys. Rev. A 38, 3098 (1988).
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

29
- 0345491105
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); B. Mielich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

30
- 0038596731
- C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988); B. Mielich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1989).
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Mielich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

31
- 0000992156
- R. Colle and D. Salvetti, Theor. Chim. Acta 37, 329 (1975).
- (1975) Theor. Chim. Acta , vol.37 , pp. 329
- Colle, R.¹ Salvetti, D.²

32
- 0010922186
- Gaussian Inc., Pittsburgh
- 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, and J. A. Pople, Gaussian 94, Revision B.3, Gaussian Inc., Pittsburgh, 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..

33
- 2342430094
- C. C. J. Roothan, Rev. Mod. Phys. 23, 69 (1951); J. A. Polple and R. K. Nesbet, J. Chem. Phys. 22, 571 (1959); R. McWeeny and G. Dierksen, J. Chem. Phys. 49, 4852 (1968).
- (1951) Rev. Mod. Phys. , vol.23 , pp. 69
- Roothan, C.C.J.¹

34
- 3342906428
- C. C. J. Roothan, Rev. Mod. Phys. 23, 69 (1951); J. A. Polple and R. K. Nesbet, J. Chem. Phys. 22, 571 (1959); R. McWeeny and G. Dierksen, J. Chem. Phys. 49, 4852 (1968).
- (1959) J. Chem. Phys. , vol.22 , pp. 571
- Polple, J.A.¹ Nesbet, R.K.²

35
- 0003508707
- C. C. J. Roothan, Rev. Mod. Phys. 23, 69 (1951); J. A. Polple and R. K. Nesbet, J. Chem. Phys. 22, 571 (1959); R. McWeeny and G. Dierksen, J. Chem. Phys. 49, 4852 (1968).
- (1968) J. Chem. Phys. , vol.49 , pp. 4852
- McWeeny, R.¹ Dierksen, G.²

36
- 6944251055
- C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934); S. Saebo and J. Almlof, Chem. Phys. Lett. 154, 83 (1989); J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quant. Chem. Symp. 10, l (1976).
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

37
- 0002319063
- C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934); S. Saebo and J. Almlof, Chem. Phys. Lett. 154, 83 (1989); J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quant. Chem. Symp. 10, l (1976).
- (1989) Chem. Phys. Lett. , vol.154 , pp. 83
- Saebo, S.¹ Almlof, J.²

38
- 6944251055
- C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934); S. Saebo and J. Almlof, Chem. Phys. Lett. 154, 83 (1989); J. A. Pople, J. S. Binkley, and R. Seeger, Int. J. Quant. Chem. Symp. 10, l (1976).
- (1976) Int. J. Quant. Chem. Symp. , vol.10
- Pople, J.A.¹ Binkley, J.S.² Seeger, R.³

39
- 0011682081
- J. A. Pople, M. Head-Gordon, and K. Raghavachari, J. Chem. Phys. 87, 5968 (1987).
- (1987) J. Chem. Phys. , vol.87 , pp. 5968
- Pople, J.A.¹ Head-Gordon, M.² Raghavachari, K.³

40
- 36549094943
- J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989); L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
- (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

41
- 0000664876
- J. A. Pople, M. Head-Gordon, D. J. Fox, K. Raghavachari, and L. A. Curtiss, J. Chem. Phys. 90, 5622 (1989); L. A. Curtiss, C. Jones, G. W. Trucks, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 93, 2537 (1990).
- (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

42
- 0041401966
- L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
- (1991) J. Chem. Phys. , vol.94 , pp. 7221
- Curtiss, L.A.¹ Raghavachari, K.² Trucks, G.W.³ Pople, J.A.⁴

43
- 36449002507
- L. A. Curtiss, K. Raghavachari, and J. A. Pople, J. Chem. Phys. 98, 1293 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 1293
- Curtiss, L.A.¹ Raghavachari, K.² Pople, J.A.³

44
- 0003460779
- 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: the Self-Consistent Field for Molecular and Solids , vol.4
- Slater, J.C.¹

45
- 0000189651
- A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

46
- 33645898818
- J. P. Perdew and Y. Wang, Phys. Rev. 45, B13244 (1992).
- (1992) Phys. Rev. , vol.45
- Perdew, J.P.¹ Wang, Y.²

47
- 0000216001
- S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

48
- 84870400826
- Gaussian, Inc., Pittsburgh
- M. J. Frisch, Æ. Frisch, and J. B. Foresman, Gaussian 94 User's Reference, Gaussian, Inc., Pittsburgh, 1995.
- (1995) Gaussian 94 User's Reference
- Frisch, M.J.¹ Frisch, A.² Foresman, J.B.³

49
- 85033165166
- to appear
- B. S. Jursic, J. Mol. Struct. (Theochem), to appear.
- J. Mol. Struct. (Theochem)
- Jursic, B.S.¹

50
- 0000689948
- B. S. Jursic, Int. J. Quant. Chem. 59, 495 (1996); B. S. Jursic, J. Mol. Struct. (Theochem) 366, 103 (1996); B. S. Jursic, P. Engle, and J. W. Timberlake, Tetrahedron Lett. 37, 6474 (1996).
- (1996) Int. J. Quant. Chem. , vol.59 , pp. 495
- Jursic, B.S.¹

51
- 0000534991
- B. S. Jursic, Int. J. Quant. Chem. 59, 495 (1996); B. S. Jursic, J. Mol. Struct. (Theochem) 366, 103 (1996); B. S. Jursic, P. Engle, and J. W. Timberlake, Tetrahedron Lett. 37, 6474 (1996).
- (1996) J. Mol. Struct. (Theochem) , vol.366 , pp. 103
- Jursic, B.S.¹

52
- 0000689948
- B. S. Jursic, Int. J. Quant. Chem. 59, 495 (1996); B. S. Jursic, J. Mol. Struct. (Theochem) 366, 103 (1996); B. S. Jursic, P. Engle, and J. W. Timberlake, Tetrahedron Lett. 37, 6474 (1996).
- (1996) Tetrahedron Lett. , vol.37 , pp. 6474
- Jursic, B.S.¹ Engle, P.² Timberlake, J.W.³

53
- 0001132058
- B. S. Jursic, J. Chem. Soc. Perkin Trans. 2, 697 (1996).
- (1996) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 697
- Jursic, B.S.¹

54
- 85033183228
- submitted
- B. S. Jursic, Int. J. Quant. Chem., submitted.
- Int. J. Quant. Chem.
- Jursic, B.S.¹

55
- 85033178709
- submitted
- B. S. Jursic, Int. J. Quant. Chem., submitted.
- Int. J. Quant. Chem.
- Jursic, B.S.¹

56
- 0004009372
- Wiley, New York
- F. A. Cotton and G. Wilkinson, Advanced Inorganic Chemistry, 5th ed. (Wiley, New York, 1988).
- (1988) Advanced Inorganic Chemistry, 5th Ed.
- Cotton, F.A.¹ Wilkinson, G.²

57
- 15844370321
- S. W. Reeve, W. A. Burns, F. J. Lovas, R. D. Suenram, and K. R. Leopold. J. Chem. Phys. 97, 10630 (1993).
- (1993) J. Chem. Phys. , vol.97 , pp. 10630
- Reeve, S.W.¹ Burns, W.A.² Lovas, F.J.³ Suenram, R.D.⁴ Leopold, K.R.⁵

58
- 5244221319
- G. E. Scusria, J. Chem. Phys. 97, 7528 (1992).
- (1992) J. Chem. Phys. , vol.97 , pp. 7528
- Scusria, G.E.¹

59
- 0001223947
- B. S. Jursic, J. Chem. Phys. 104, 4151 (1996).
- (1996) J. Chem. Phys. , vol.104 , pp. 4151
- Jursic, B.S.¹

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