SCOPUS 정보 검색 플랫폼

Volumn 126, Issue 22, 2007, Pages

Computing Fukui functions without differentiating with respect to electron number. II. Calculation of condensed molecular Fukui functions

(4) Sablon, Nick a De Proft, Frank a Ayers, Paul W b Geerlings, Paul a

a VRIJE UNIVERSITEIT BRUSSEL (Belgium)

b MCMASTER UNIVERSITY (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CHEMICAL POTENTIAL; DENSITY FUNCTIONAL THEORY; FINITE DIFFERENCE METHOD; MOLECULAR DYNAMICS;

ELECTRON NUMBER; ELECTROPHILIC ATTACK; FUKUI FUNCTIONS;

ELECTRONIC STRUCTURE;

EID: 34250763746 PISSN: 00219606 EISSN: None Source Type: Journal
DOI: 10.1063/1.2736698 Document Type: Article

Times cited : (64)

References (52)

1
- 34250768258
- P. W. Ayers, F. De Proft, A. Borgoo, and P. Geerlings, J. Chem. Phys. 126, 224107 (2007), preceding paper.
- (2007) J. Chem. Phys. , vol.126 , pp. 224107
- Ayers, P.W.¹ De Proft, F.² Borgoo, A.³ Geerlings, P.⁴

2
- 0042534101
- R. G. Parr and W. J. Yang, J. Am. Chem. Soc. 106, 4049 (1984).
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 4049
- Parr, R.G.¹ Yang, W.J.²

3
- 0034423181
- P. W. Ayers and M. Levy, Theor. Chem. Acc. 103, 353 (2000).
- (2000) Theor. Chem. Acc. , vol.103 , pp. 353
- Ayers, P.W.¹ Levy, M.²

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

5
- 0001132752
- J. P. Perdew, R. G. Parr, M. Levy, and J. L. Balduz, Phys. Rev. Lett. 49, 1691 (1982).
- (1982) Phys. Rev. Lett. , vol.49 , pp. 1691
- Perdew, J.P.¹ Parr, R.G.² Levy, M.³ Balduz, J.L.⁴

6
- 0034423976
- Y. Zhang and W. Yang, Theor. Chem. Acc. 103, 346 (2000).
- (2000) Theor. Chem. Acc. , vol.103 , pp. 346
- Zhang, Y.¹ Yang, W.²

7
- 0000486590
- W. Yang, Y. Zhang, and P. W. Ayers, Phys. Rev. Lett. 84, 5172 (2000).
- (2000) Phys. Rev. Lett. , vol.84 , pp. 5172
- Yang, W.¹ Zhang, Y.² Ayers, P.W.³

8
- 0038661201
- An overview of this and other approaches can be found in P. Geerlings, F. De Proft, and W. Langenaeker, Chem. Rev. (Washington, D.C.) 103, 1793 (2003).
- (2003) Chem. Rev. (Washington, D.C.) , vol.103 , pp. 1793
- Geerlings, P.¹ De Proft, F.² Langenaeker, W.³

9
- 27844509495
- 0253-4134
- J. Melin, P. W. Ayers, and J. V. Ortiz, J. Chem. Sci. 0253-4134 117, 387 (2005); P. W. Ayers and J. Melin, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0165-6 117, 371 (2007); P. W. Ayers, J. Math. Chem. (in press) (2007).
- (2005) J. Chem. Sci. , vol.117 , pp. 387
- Melin, J.¹ Ayers, P.W.² Ortiz, J.V.³

10
- 33847635286
- 1432-881X 10.1007/s00214-006-0165-6
- J. Melin, P. W. Ayers, and J. V. Ortiz, J. Chem. Sci. 0253-4134 117, 387 (2005); P. W. Ayers and J. Melin, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0165-6 117, 371 (2007); P. W. Ayers, J. Math. Chem. (in press) (2007).
- (2007) Theor. Chem. Acc. , vol.117 , pp. 371
- Ayers, P.W.¹ Melin, J.²

11
- 34250693802
- J. Melin, P. W. Ayers, and J. V. Ortiz, J. Chem. Sci. 0253-4134 117, 387 (2005); P. W. Ayers and J. Melin, Theor. Chem. Acc. 1432-881X 10.1007/s00214-006-0165-6 117, 371 (2007); P. W. Ayers, J. Math. Chem. (in press) (2007).
- J. Math. Chem.
- Ayers, P.W.¹

12
- 33745363572
- 1439-4235 10.1002/cphc.200500606
- M. Mandado, C. Van Alsenoy, P. Geerlings, F. De Proft, and R. A. Mosquera, ChemPhysChem 1439-4235 10.1002/cphc.200500606 7, 1294 (2006); P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, J. Chem. Phys. 0021-9606 10.1063/1.2403848 125, 201102 (2006); A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. 126, 104102 (2007).
- (2006) ChemPhysChem , vol.7 , pp. 1294
- Mandado, M.¹ Van Alsenoy, C.² Geerlings, P.³ De Proft, F.⁴ Mosquera, R.A.⁵

13
- 33751571076
- 0021-9606 10.1063/1.2403848
- M. Mandado, C. Van Alsenoy, P. Geerlings, F. De Proft, and R. A. Mosquera, ChemPhysChem 1439-4235 10.1002/cphc.200500606 7, 1294 (2006); P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, J. Chem. Phys. 0021-9606 10.1063/1.2403848 125, 201102 (2006); A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. 126, 104102 (2007).
- (2006) J. Chem. Phys. , vol.125 , pp. 201102
- Mori-Sanchez, P.¹ Cohen, A.J.² Yang, W.T.³

14
- 33947318633
- M. Mandado, C. Van Alsenoy, P. Geerlings, F. De Proft, and R. A. Mosquera, ChemPhysChem 1439-4235 10.1002/cphc.200500606 7, 1294 (2006); P. Mori-Sanchez, A. J. Cohen, and W. T. Yang, J. Chem. Phys. 0021-9606 10.1063/1.2403848 125, 201102 (2006); A. Ruzsinszky, J. P. Perdew, G. I. Csonka, O. A. Vydrov, and G. E. Scuseria, J. Chem. Phys. 126, 104102 (2007).
- (2007) J. Chem. Phys. , vol.126 , pp. 104102
- Ruzsinszky, A.¹ Perdew, J.P.² Csonka, G.I.³ Vydrov, O.A.⁴ Scuseria, G.E.⁵

15
- 0141689649
- J. Simons and K. D. Jordan, Chem. Rev. (Washington, D.C.) 87, 535 (1987).
- (1987) Chem. Rev. (Washington, D.C.) , vol.87 , pp. 535
- Simons, J.¹ Jordan, K.D.²

16
- 0033408981
- A. Z. Zarka, L. A. Curtiss, and J. R. Miller, Chem. Phys. 246, 147 (1999).
- (1999) Chem. Phys. , vol.246 , pp. 147
- Zarka, A.Z.¹ Curtiss, L.A.² Miller, J.R.³

17
- 0001744816
- N. Rösch and S. B. Trickey, J. Chem. Phys. 106, 8940 (1997).
- (1997) J. Chem. Phys. , vol.106 , pp. 8940
- Rösch, N.¹ Trickey, S.B.²

18
- 0002198868
- 0021-9606 10.1063/1.474593
- G. S. Tschumper and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.474593 107, 2529 (1997); J. M. Galbraith and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.471933 105, 862 (1996); Q. Wu, P. W. Ayers, and W. T. Yang, J. Chem. Phys. 119, 2978 (2003).
- (1997) J. Chem. Phys. , vol.107 , pp. 2529
- Tschumper, G.S.¹ Schaefer, H.F.²

19
- 0042340910
- 0021-9606 10.1063/1.471933
- G. S. Tschumper and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.474593 107, 2529 (1997); J. M. Galbraith and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.471933 105, 862 (1996); Q. Wu, P. W. Ayers, and W. T. Yang, J. Chem. Phys. 119, 2978 (2003).
- (1996) J. Chem. Phys. , vol.105 , pp. 862
- Galbraith, J.M.¹ Schaefer, H.F.²

20
- 0041378197
- G. S. Tschumper and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.474593 107, 2529 (1997); J. M. Galbraith and H. F. Schaefer, J. Chem. Phys. 0021-9606 10.1063/1.471933 105, 862 (1996); Q. Wu, P. W. Ayers, and W. T. Yang, J. Chem. Phys. 119, 2978 (2003).
- (2003) J. Chem. Phys. , vol.119 , pp. 2978
- Wu, Q.¹ Ayers, P.W.² Yang, W.T.³

21
- 33845375966
- W. Yang and W. Mortier, J. Am. Chem. Soc. 108, 5708 (1986).
- (1986) J. Am. Chem. Soc. , vol.108 , pp. 5708
- Yang, W.¹ Mortier, W.²

22
- 0037157329
- P. W. Ayers, R. C. Morrison, and R. K. Roy, J. Chem. Phys. 116, 8731 (2002).
- (2002) J. Chem. Phys. , vol.116 , pp. 8731
- Ayers, P.W.¹ Morrison, R.C.² Roy, R.K.³

23
- 11644266970
- 0021-9606 10.1063/1.1740588
- R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740588 23, 1833 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740589 23, 1841 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1741876 23, 2338 (1955); R. S. Mulliken, J. Chem. Phys. 23, 2343 (1955).
- (1955) J. Chem. Phys. , vol.23 , pp. 1833
- Mulliken, R.S.¹

24
- 36849130718
- 0021-9606 10.1063/1.1740589
- R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740588 23, 1833 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740589 23, 1841 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1741876 23, 2338 (1955); R. S. Mulliken, J. Chem. Phys. 23, 2343 (1955).
- (1955) J. Chem. Phys. , vol.23 , pp. 1841
- Mulliken, R.S.¹

25
- 36849131261
- 0021-9606 10.1063/1.1741876
- R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740588 23, 1833 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740589 23, 1841 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1741876 23, 2338 (1955); R. S. Mulliken, J. Chem. Phys. 23, 2343 (1955).
- (1955) J. Chem. Phys. , vol.23 , pp. 2338
- Mulliken, R.S.¹

26
- 0041555242
- R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740588 23, 1833 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1740589 23, 1841 (1955); R. S. Mulliken, J. Chem. Phys. 0021-9606 10.1063/1.1741876 23, 2338 (1955); R. S. Mulliken, J. Chem. Phys. 23, 2343 (1955).
- (1955) J. Chem. Phys. , vol.23 , pp. 2343
- Mulliken, R.S.¹

27
- 84986513567
- C. M. Breneman and K. B. Wiberg, J. Comput. Chem. 11, 361 (1990).
- (1990) J. Comput. Chem. , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

28
- 0011083499
- A. E. Reed, L. A. Curtiss, and F. Weinhold, Chem. Rev. (Washington, D.C.) 88, 899 (1988).
- (1988) Chem. Rev. (Washington, D.C.) , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

29
- 0004157499
- Clarendon, Oxford
- R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Clarendon, Oxford, 1990).
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

30
- 0001553329
- F. L. Hirshfeld, Theor. Chim. Acta 44, 129 (1977).
- (1977) Theor. Chim. Acta , vol.44 , pp. 129
- Hirshfeld, F.L.¹

31
- 0000058492
- J. F. Janak, Phys. Rev. B 18, 7165 (1978).
- (1978) Phys. Rev. B , vol.18 , pp. 7165
- Janak, J.F.¹

32
- 36749117171
- R. G. Parr, R. A. Donnelly, M. Levy, and W. E. Palke, J. Chem. Phys. 68, 3801 (1978).
- (1978) J. Chem. Phys. , vol.68 , pp. 3801
- Parr, R.G.¹ Donnelly, R.A.² Levy, M.³ Palke, W.E.⁴

33
- 26844571037
- D. J. Tozer and F. De Proft, J. Phys. Chem. A 109, 8923 (2005).
- (2005) J. Phys. Chem. A , vol.109 , pp. 8923
- Tozer, D.J.¹ De Proft, F.²

34
- 84962426717
- F. De Proft, N. Sablon, D. J. Tozer, and P. Geerlings, Faraday Discuss. 135, 151 (2007).
- (2007) Faraday Discuss. , vol.135 , pp. 151
- De Proft, F.¹ Sablon, N.² Tozer, D.J.³ Geerlings, P.⁴

35
- 0000812676
- 0163-1829 10.1103/PhysRevB.56.16021
- J. P. Perdew and M. Levy, Phys. Rev. B 0163-1829 10.1103/PhysRevB.56. 16021 56, 16021 (1997); L. J. Sham and M. Schluter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.32.3883 32, 3883 (1985); A. Nagy, J. Chem. Sci. 0253-4134 117, 437 (2005); P. W. Ayers, R. C. Morrison, and R. G. Parr, Mol. Phys. 103, 2061 (2005).
- (1997) Phys. Rev. B , vol.56 , pp. 16021
- Perdew, J.P.¹ Levy, M.²

36
- 33744712364
- 0163-1829 10.1103/PhysRevB.32.3883
- J. P. Perdew and M. Levy, Phys. Rev. B 0163-1829 10.1103/PhysRevB.56. 16021 56, 16021 (1997); L. J. Sham and M. Schluter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.32.3883 32, 3883 (1985); A. Nagy, J. Chem. Sci. 0253-4134 117, 437 (2005); P. W. Ayers, R. C. Morrison, and R. G. Parr, Mol. Phys. 103, 2061 (2005).
- (1985) Phys. Rev. B , vol.32 , pp. 3883
- Sham, L.J.¹ Schluter, M.²

37
- 27844452409
- 0253-4134
- J. P. Perdew and M. Levy, Phys. Rev. B 0163-1829 10.1103/PhysRevB.56. 16021 56, 16021 (1997); L. J. Sham and M. Schluter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.32.3883 32, 3883 (1985); A. Nagy, J. Chem. Sci. 0253-4134 117, 437 (2005); P. W. Ayers, R. C. Morrison, and R. G. Parr, Mol. Phys. 103, 2061 (2005).
- (2005) J. Chem. Sci. , vol.117 , pp. 437
- Nagy, A.¹

38
- 26844502005
- J. P. Perdew and M. Levy, Phys. Rev. B 0163-1829 10.1103/PhysRevB.56. 16021 56, 16021 (1997); L. J. Sham and M. Schluter, Phys. Rev. B 0163-1829 10.1103/PhysRevB.32.3883 32, 3883 (1985); A. Nagy, J. Chem. Sci. 0253-4134 117, 437 (2005); P. W. Ayers, R. C. Morrison, and R. G. Parr, Mol. Phys. 103, 2061 (2005).
- (2005) Mol. Phys. , vol.103 , pp. 2061
- Ayers, P.W.¹ Morrison, R.C.² Parr, R.G.³

39
- 0001704477
- 0166-1280 10.1016/0166-1280(92)87022-R
- W. Langenaeker, K. Demel, and P. Geerlings, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/0166-1280(92)87022-R 259, 317 (1992); W. Langenaeker, F. De Proft, and P. Geerlings, J. Phys. Chem. 99, 6424 (1995).
- (1992) J. Mol. Struct.: THEOCHEM , vol.259 , pp. 317
- Langenaeker, W.¹ Demel, K.² Geerlings, P.³

40
- 0000140589
- W. Langenaeker, K. Demel, and P. Geerlings, J. Mol. Struct.: THEOCHEM 0166-1280 10.1016/0166-1280(92)87022-R 259, 317 (1992); W. Langenaeker, F. De Proft, and P. Geerlings, J. Phys. Chem. 99, 6424 (1995).
- (1995) J. Phys. Chem. , vol.99 , pp. 6424
- Langenaeker, W.¹ De Proft, F.² Geerlings, P.³

41
- 0007019352
- W. Langenaeker, K. Demel, and P. Geerlings, J. Mol. Struct.: THEOCHEM 234, 329 (1991).
- (1991) J. Mol. Struct.: THEOCHEM , vol.234 , pp. 329
- Langenaeker, W.¹ Demel, K.² Geerlings, P.³

42
- 34250739552
- Gaussian, Inc., Wallingford, CT
- M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision B03, Gaussian, Inc., Wallingford, CT, 2004.
- (2004)
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³

43
- 0000189651
- 0021-9606 10.1063/1.464913
- A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988); P. J. Stevens, F. J. Delvin, C. F. Chablaoski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

44
- 0345491105
- 0163-1829 10.1103/PhysRevB.37.785
- A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988); P. J. Stevens, F. J. Delvin, C. F. Chablaoski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

45
- 0038411829
- A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993); C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 0163-1829 10.1103/PhysRevB.37.785 37, 785 (1988); P. J. Stevens, F. J. Delvin, C. F. Chablaoski, and M. J. Frisch, J. Phys. Chem. 98, 11623 (1994).
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stevens, P.J.¹ Delvin, F.J.² Chablaoski, C.F.³ Frisch, M.J.⁴

46
- 84873055189
- Wiley, New York
- W. J. Hehre, L. Radom, P. v. R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory (Wiley, New York, 1986).
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, V.P.R.³ Pople, J.A.⁴

47
- 4243943295
- 0031-9007 10.1103/PhysRevLett.77.3865
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
- (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

48
- 4944232881
- J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996); J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 78, 1396 (1997).
- (1997) Phys. Rev. Lett. , vol.78 , pp. 1396
- Perdew, J.P.¹ Burke, K.² Ernzerhof, M.³

49
- 0001695784
- R. K. Roy, S. Pal, and K. Hirao, J. Chem. Phys. 110, 8236 (1994).
- (1994) J. Chem. Phys. , vol.110 , pp. 8236
- Roy, R.K.¹ Pal, S.² Hirao, K.³

50
- 1642456498
- 0259-9791 10.1023/A:1025136721324
- P. Bultinck and R. Carbo-Dorca, J. Math. Chem. 0259-9791 10.1023/A:1025136721324 34, 67 (2003); P. W. Ayers, Phys. Chem. Chem. Phys. 8, 3387 (2006).
- (2003) J. Math. Chem. , vol.34 , pp. 67
- Bultinck, P.¹ Carbo-Dorca, R.²

51
- 33746146971
- P. Bultinck and R. Carbo-Dorca, J. Math. Chem. 0259-9791 10.1023/A:1025136721324 34, 67 (2003); P. W. Ayers, Phys. Chem. Chem. Phys. 8, 3387 (2006).
- (2006) Phys. Chem. Chem. Phys. , vol.8 , pp. 3387
- Ayers, P.W.¹

52
- 0036722810
- F. De Proft, C. Van Alsenoy, A. Peeters, W. Langenaeker, and P. Geerlings, J. Comput. Chem. 23, 1198 (2002).
- (2002) J. Comput. Chem. , vol.23 , pp. 1198
- De Proft, F.¹ Van Alsenoy, C.² Peeters, A.³ Langenaeker, W.⁴ Geerlings, P.⁵

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