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Journal of Computational Chemistry

Volumn 23, Issue 12, 2002, Pages 1198-1209

Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

(5) De Proft, F a Van Alsenoy, C b Peeters, A b Langenaeker, W c Geerlings, P a

a VRIJE UNIVERSITEIT BRUSSEL (Belgium)

b UNIVERSITY OF ANTWERP (Belgium)

c JANSSEN RESEARCH FOUNDATION (Belgium)

Author keywords

Atomic dipole moments; Atoms in molecules; Fukui functions; Hirshfeld charges; Hirshfeld partitioning

Indexed keywords

ATOMIC PHYSICS; CALCULATIONS; CHEMICAL BONDS; FUNCTIONS; MATHEMATICAL MODELS; MOLECULAR PHYSICS; ORGANIC COMPOUNDS; VECTORS;

ATOM DENSITY; ATOMIC CHARGES; BOND POLARITIES; DIPOLE MOMENTS; FUKUI FUNCTIONS; HIRSHFELD PARTITIONING; POPULATION ANALYSIS;

ELECTRONIC DENSITY OF STATES;

EID: 0036722810 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10067 Document Type: Article

Times cited : (253)

References (59)

1
- 0000354265
- Lipkowitz, W. B.; Boyd, D. B., Eds.; VCH: New York
- (1995) Reviews in Computational Chemistry , vol.5 , pp. 171
- Bachrach, S.M.¹

2
- 0004157499
- Oxford University Press: Oxford
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

3
- 0034254984
- Proc Natl Acad Sci USA 2000 , vol.97 , pp. 8879
- Nalewajski, R.F.¹ Parr, R.G.²

4
- 4243830099
- (1955) J Chem Phys , vol.23
- Mulliken, R.S.¹

5
- 36148995600
- (1985) J Chem Phys , vol.83 , pp. 735
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

6
- 36549103221
- (1985) J Chem Phys , vol.83 , pp. 1736
- Reed, A.E.¹ Weinhold, F.²

7
- 0011083499
- (1988) Chem Rev , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

8
- 84986468608
- (1984) J Comp Chem , vol.5 , pp. 129
- Singh, U.C.¹ Kollman, P.A.²

9
- 84986513567
- (1990) J Comput Chem , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

10
- 33845185172
- (1989) Am Chem Soc , vol.111 , pp. 8333
- Cioslowski, J.J.¹

11
- 0001553329
- (1977) Theor Chim Acta , vol.44 , pp. 129
- Hirshfeld, F.L.¹

12
- 19944425329
- (1965) J Chem Phys , vol.42 , pp. 3175
- Stewart, R.F.¹

13
- 0000543570
- (1996) J Phys Chem , vol.100 , pp. 15421
- Gill, P.M.W.¹

14
- 0001232658
- (1985) Aust J Phys , vol.38 , pp. 273
- Maslen, E.N.¹ Spackman, M.A.²

15
- 0000165116
- (1992) Theor Chim Acta , vol.83 , pp. 319
- Davidson, E.R.¹ Chakravorty, S.²

16
- 34250727254
- (1993) J Comput Chem , vol.14 , pp. 1504
- Wiberg, K.B.¹ Rablen, P.R.²

17
- 0000556636
- (1995) Org Chem , vol.60 , pp. 6327
- Wiberg, K.¹ Castejon, H.J.²

18
- 0001295952
- (1995) J Am Chem Soc , vol.117 , pp. 2201
- Wiberg, K.B.¹ Rablen, P.R.²

19
- 0001483755
- (2000) Chem Phys Lett , vol.324 , pp. 189
- Rousseau, B.¹ Peeters, A.² Van Alsenoy, C.³

20
- 0030102917
- (1996) Chem Phys Lett , vol.250 , pp. 393
- De Proft, F.¹ Martin, J.M.L.² Geerlings, P.³

21
- 0035970846
- (2001) J Mol Struct (Theochem) , vol.538 , pp. 235
- Rousseau, B.¹ Peeters, A.² Van Alsenoy, C.³

22
- 0000189651
- (1993) J Chem Phys , vol.98 , pp. 5648
- Becke, A.D.¹

23
- 0345491105
- (1988) Phys Rev B , vol.37 , pp. 785
- Lee, C.T.¹ Yang, W.T.² Parr, R.G.³

25
- 84873055189
- Wiley: New York
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

26
- 33645956933
- Seminario, J. M., Ed.; Elsevier: Amsterdam
- (1996) Recent Developments in Density Functional Theory , pp. 773
- Geerlings, P.¹ De Proft, F.² Martin, J.M.L.³

27
- 0030570292
- (1996) Chem Phys Lett , vol.256 , pp. 400
- De Proft, F.¹ Martin, J.M.L.² Geerlings, P.³

28
- 0000218524
- (1997) J Chem Phys , vol.106 , pp. 3270
- De Proft, F.¹ Geerlings, P.²

29
- 77956823934
- (1999) Adv Quant Chem , vol.33 , pp. 303
- Geerlings, P.¹ De Proft, F.² Langenaeker, W.³

30
- 0003838469
- Wiley-VCH: Weinheim
- (2000) A Chemist's Guide to Density Functional Theory
- Koch, W.¹ Holthausen, M.C.²

31
- 0011682081
- (1987) J Chem Phys , vol.87 , pp. 5968
- Pople, J.A.¹ Head-Gordon, M.² Raghavachari, K.³

32
- 33746614482
- (1989) Chem Phys , vol.90 , pp. 1007
- Dunning, T.H.J.¹

33
- 4143095330
- (1992) J Chem Phys , vol.96 , pp. 6796
- Kendall, R.A.¹ Dunning, T.H.² Harrison, R.J.³

34
- 0043049887
- (1988) J Chem Phys , vol.88 , pp. 2547
- Becke, A.D.¹

35
- 84947139439
- (1993) Mol Phys , vol.78 , pp. 997
- Murray, C.W.¹ Handy, N.C.² Laming, G.J.³

36
- 0000689702
- (1992) Russian Acad Sci Dokl Math , vol.45 , pp. 587
- Lebedev, V.I.¹ Skorokhodov, A.L.²

37
- 0001447932
- (1993) Chem Phys Lett , vol.209 , pp. 506
- Gill, P.M.W.¹ Johnson, B.G.² Pople, J.A.³

38
- 0030602764
- (1996) Chem Phys Lett , vol.257 , pp. 213
- Stratmann, R.E.¹ Scuseria, G.E.² Frisch, M.J.³

39
- 0345042108
- (1990) J Am Chem Soc , vol.112 , pp. 1434
- Reed, A.E.¹ Schleyer, P.V.²

40
- 0000549868
- (1979) Chem Soc Faraday Trans II , vol.75 , pp. 528
- Figeys, H.P.¹ Geerlings, P.² Van Alsenoy, C.J.³

41
- 0000056119
- (1979) Chem Soc Faraday Trans II , vol.75 , pp. 542
- Figeys, H.P.¹ Geerlings, P.² Van Alsenoy, C.J.³

42
- 0009912629
- Maksic, Z. B., Eds.; Springer-Verlag: Berlin-Heidelberg
- (1991) Theoretical Models of Chemical Bonding, Part 3 , vol.3 , pp. 25
- Figeys, H.P.¹ Geerlings, P.²

43
- 0042534101
- (1984) J Am Chem Soc , vol.106 , pp. 4049
- Parr, R.G.¹ Yang, W.T.²

44
- 36849137094
- (1972) J Chem Phys , vol.20 , pp. 722
- Fukui, K.¹ Yonezawa, T.² Shinghu, H.³

45
- 0003569570
- Oxford University Press: Oxford
- (1989) Density-Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

46
- 0001420035
- (1995) Annu Rev Phys Chem , vol.46 , pp. 701
- Parr, R.G.¹ Yang, W.T.²

47
- 0030218597
- (1996) J Phys Chem , vol.100 , pp. 12974
- Kohn, W.¹ Becke, A.D.² Parr, R.G.³

48
- 33845375966
- (1986) J Am Chem Soc , vol.108 , pp. 5708
- Yang, W.¹ Mortier, W.J.²

49
- 0000590662
- (1984) J Chem Phys , vol.81 , pp. 2862
- Yang, W.¹ Parr, R.G.² Pucci, R.³

50
- 0001695784
- (1999) J Chem Phys , vol.110 , pp. 8236
- Roy, R.K.¹ Pal, S.² Hirao, K.³

51
- 0034228318
- (2000) J Chem Phys , vol.113 , pp. 1372
- Roy, R.K.¹ Hirao, K.² Pal, S.³

52
- 0000952472
- (1998) J Phys Chem A , vol.102 , pp. 3607
- Gilardoni, F.¹ Weber, J.² Chermette, H.³ Ward, T.R.⁴

53
- 45549110904
- (1988) J Mol Struct (Theochem) , vol.163 , pp. 305
- Lee, C.¹ Yang, W.² Parr, R.G.³

54
- 0000171532
- (1996) J Mol Struct (Theochem) , vol.362 , pp. 175
- Langenaeker, W.¹ De Proft, F.² Geerlings, P.³

55
- 0003721820
- Wiley: New York
- (1974) Chemical Reactivity and Reaction Paths
- Klopman, G.¹

56
- 0003937934
- Wiley: New York
- (1990) Electrophilic Aromatic Substitution
- Taylor, R.¹

57
- 0007019352
- (1991) J Mol Struct (Theochem) , vol.234 , pp. 329
- Langenaeker, W.¹ Demel, K.² Geerlings, P.³

58
- 0000140589
- (1995) J Phys Chem , vol.99 , pp. 6424
- Langenaeker, W.¹ De Proft, F.² Geerlings, P.³

59
- 0001704477
- (1992) J Mol Struct (Theochem) , vol.259 , pp. 317
- Langenaeker, W.¹ Demel, K.² Geerlings, P.³

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