SCOPUS 정보 검색 플랫폼

Journal of Molecular Structure: THEOCHEM

Volumn 365, Issue 2-3, 1996, Pages 81-88

Comparison of atomic charge distributions obtained from different procedures: Basis set and electron correlation effects

(4) Tsuzuki, Seiji a Uchimaru, Tadafumi a Tanabe, Kazutoshi a Yliniemela, Ari b

a NATL INST OF MAT AND CHEM RES (Japan)

b VTT TECHNICAL RESEARCH CENTRE OF FINLAND (Finland)

Author keywords

Atomic charge distribution; Basis set; Electron correlation effect

Indexed keywords

EID: 0343124730 PISSN: 01661280 EISSN: None Source Type: Journal
DOI: 10.1016/0166-1280(96)04500-9 Document Type: Article

Times cited : (32)

References (59)

1
- 0004151408
- American Chemical Society, Washington, DC
- U. Burkert and N.L. Allinger, Molecular Mechanics, American Chemical Society, Washington, DC, 1982.
- (1982) Molecular Mechanics
- Burkert, U.¹ Allinger, N.L.²

2
- 0024821263
- N.L. Allinger, Y.H. Yuh and H.-H. Lii, J. Am. Chem. Soc., 111 (1989) 8551.
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 8551
- Allinger, N.L.¹ Yuh, Y.H.² Lii, H.-H.³

3
- 84986518863
- P.K. Weiner and P.A. Kollman, J. Comput. Chem., 2 (1981) 287.
- (1981) J. Comput. Chem. , vol.2 , pp. 287
- Weiner, P.K.¹ Kollman, P.A.²

4
- 0021757436
- S.J. Weiner, P.A. Kollman, D.A. Case, U.C. Singh, C. Ghio, G. Alagona, S. Profeta Jr. and P.K. Weiner, J. Am. Chem. Soc., 106 (1984) 765.
- (1984) J. Am. Chem. Soc. , vol.106 , pp. 765
- Weiner, S.J.¹ Kollman, P.A.² Case, D.A.³ Singh, U.C.⁴ Ghio, C.⁵ Alagona, G.⁶ Profeta S., Jr.⁷ Weiner, P.K.⁸

5
- 84986512474
- B.R. Brooks, R.E. Bruccoleri, B.O. Olafson, D.J. States, S. Swaminathan and M. Karplus, J. Comput. Chem., 4 (1983) 187.
- (1983) J. Comput. Chem. , vol.4 , pp. 187
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.O.³ States, D.J.⁴ Swaminathan, S.⁵ Karplus, M.⁶

6
- 0005507524
- A.D. Buckingham and B.D. Utting, Annu. Rev. Phys. Chem., 21 (1970) 287.
- (1970) Annu. Rev. Phys. Chem. , vol.21 , pp. 287
- Buckingham, A.D.¹ Utting, B.D.²

7
- 84986468608
- U.C. Singh and P.A. Kollman, J. Comput. Chem., 5 (1984) 129.
- (1984) J. Comput. Chem. , vol.5 , pp. 129
- Singh, U.C.¹ Kollman, P.A.²

8
- 84986492477
- B.H. Besler, K.M. Merz Jr. and P.A. Kollman, J. Comput. Chem., 11 (1990) 431.
- (1990) J. Comput. Chem. , vol.11 , pp. 431
- Besler, B.H.¹ Merz K.M., Jr.² Kollman, P.A.³

9
- 0004157499
- Oxford University Press, Oxford
- R.F.W. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, Oxford, 1990.
- (1990) Atoms in Molecules: A Quantum Theory
- Bader, R.F.W.¹

10
- 0001475763
- A.J. Stone, Chem. Phys. Lett., 83 (1981) 233.
- (1981) Chem. Phys. Lett. , vol.83 , pp. 233
- Stone, A.J.¹

11
- 84947640036
- A.J. Stone and M. Alderton, Mol. Phys., 56 (1985) 1047.
- (1985) Mol. Phys. , vol.56 , pp. 1047
- Stone, A.J.¹ Alderton, M.²

12
- 0022021621
- D.P. Pearlman and S.H. Kim, Biopolymers, 24 (1985) 327.
- (1985) Biopolymers , vol.24 , pp. 327
- Pearlman, D.P.¹ Kim, S.H.²

13
- 11644266970
- R.S. Mulliken, J. Phys. Chem., 23 (1955) 1833.
- (1955) J. Phys. Chem. , vol.23 , pp. 1833
- Mulliken, R.S.¹

14
- 0000794748
- R.S. Mulliken, J. Phys. Chem., 23 (1955) 1997.
- (1955) J. Phys. Chem. , vol.23 , pp. 1997
- Mulliken, R.S.¹

15
- 0041555242
- R.S. Mulliken, J. Phys. Chem., 23 (1955) 2343.
- (1955) J. Phys. Chem. , vol.23 , pp. 2343
- Mulliken, R.S.¹

16
- 30244478146
- A. Julg, Topics Curr. Chem., 58 (1975) 1.
- (1975) Topics Curr. Chem. , vol.58 , pp. 1
- Julg, A.¹

17
- 0007694559
- V.H. Smith Jr., Physica Scripta, 15 (1977) 147.
- (1977) Physica Scripta , vol.15 , pp. 147
- Smith V.H., Jr.¹

18
- 84990634406
- I. Mayer, Int. J. Quantum. Chem., 23 (1983) 341.
- (1983) Int. J. Quantum. Chem. , vol.23 , pp. 341
- Mayer, I.¹

19
- 0000661243
- I. Mayer, Chem. Phys. Lett., 97 (1983) 270.
- (1983) Chem. Phys. Lett. , vol.97 , pp. 270
- Mayer, I.¹

20
- 16444378435
- P.-O. Lowdin, J. Chem. Phys., 18 (1950) 365.
- (1950) J. Chem. Phys. , vol.18 , pp. 365
- Lowdin, P.-O.¹

21
- 36849131364
- P.-O. Lowdin, J. Chem. Phys., 21 (1953) 374.
- (1953) J. Chem. Phys. , vol.21 , pp. 374
- Lowdin, P.-O.¹

22
- 0000744480
- S. Fliszar, A. Goursot and H. Dugas, J. Am. Chem. Soc., 96 (1974) 4358.
- (1974) J. Am. Chem. Soc. , vol.96 , pp. 4358
- Fliszar, S.¹ Goursot, A.² Dugas, H.³

23
- 36849109127
- E.R. Davidson, J. Chem. Phys., 46 (1967) 3320.
- (1967) J. Chem. Phys. , vol.46 , pp. 3320
- Davidson, E.R.¹

24
- 0242453872
- K. Jug, Theor. Chim. Acta, 39 (1975) 301.
- (1975) Theor. Chim. Acta , vol.39 , pp. 301
- Jug, K.¹

25
- 84988090476
- D.E. Williams, J. Comput. Chem., 9 (1988) 745.
- (1988) J. Comput. Chem. , vol.9 , pp. 745
- Williams, D.E.¹

26
- 36148995600
- A.E. Reed, R.B. Weinstock and F. Weinhold, J. Chem. Phys., 83 (1985) 735.
- (1985) J. Chem. Phys. , vol.83 , pp. 735
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

27
- 84986513563
- S.R. Cox and D.E. Williams, J. Comp. Chem., 2 (1981) 304.
- (1981) J. Comp. Chem. , vol.2 , pp. 304
- Cox, S.R.¹ Williams, D.E.²

28
- 33744614883
- J.P. Foster and F. Weinhold, J. Am. Chem. Soc., 102 (1980) 7211.
- (1980) J. Am. Chem. Soc. , vol.102 , pp. 7211
- Foster, J.P.¹ Weinhold, F.²

29
- 0011083499
- A.E. Reed, L.A. Curtess and F. Weinhold, Chem. Rev., 88 (1988) 899.
- (1988) Chem. Rev. , vol.88 , pp. 899
- Reed, A.E.¹ Curtess, L.A.² Weinhold, F.³

30
- 77956762704
- E. Scrocco and J. Tomasi, Adv. Quantum Chem., 11 (1978) 115.
- (1978) Adv. Quantum Chem. , vol.11 , pp. 115
- Scrocco, E.¹ Tomasi, J.²

31
- 84947148522
- P.H. Smit, J.L. Derissen and F.B. van Duijneveldt, Mol. Phys., 37 (1979) 521.
- (1979) Mol. Phys. , vol.37 , pp. 521
- Smit, P.H.¹ Derissen, J.L.² Van Duijneveldt, F.B.³

32
- 84988098098
- L.E. Chirlian and M.M. Francl, J. Comput. Chem., 8 (1987) 894.
- (1987) J. Comput. Chem. , vol.8 , pp. 894
- Chirlian, L.E.¹ Francl, M.M.²

33
- 84986513567
- C.M. Breneman and K.B. Wiberg, J. Comput. Chem., 11 (1990) 361.
- (1990) J. Comput. Chem. , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

34
- 34250727254
- K.B. Wiberg and P.R. Rablen, J. Comput. Chem., 12 (1993) 1504.
- (1993) J. Comput. Chem. , vol.12 , pp. 1504
- Wiberg, K.B.¹ Rablen, P.R.²

35
- 84984038295
- R. Krishnan and J.A. Pople, Int. J. Quantum. Chem., 20 (1981) 1067.
- (1981) Int. J. Quantum. Chem. , vol.20 , pp. 1067
- Krishnan, R.¹ Pople, J.A.²

36
- 0004133516
- Gaussian, Inc., Pittsburgh PA
- M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Angres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, GAUSSIAN-92, Gaussian, Inc., Pittsburgh PA, 1992.
- (1992) GAUSSIAN-92
- Frisch, M.J.¹ Trucks, G.W.² Head-Gordon, M.³ Gill, P.M.W.⁴ Wong, M.W.⁵ Foresman, J.B.⁶ Johnson, B.G.⁷ Schlegel, H.B.⁸ Robb, M.A.⁹ Replogle, E.S.¹⁰ Gomperts, R.¹¹ Angres, J.L.¹² Raghavachari, K.¹³ Binkley, J.S.¹⁴ Gonzales, C.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..

37
- 11744283687
- W.J. Hehre, R.F. Stewart and J.A. Pople, J. Chem. Phys., 51 (1969) 2657.
- (1969) J. Chem. Phys. , vol.51 , pp. 2657
- Hehre, W.J.¹ Stewart, R.F.² Pople, J.A.³

38
- 33845307371
- J.B. Collins, P.v.R. Schleyer, J.S. Binkley and J.A. Pople, J. Chem. Phys., 64 (1976) 5142.
- (1976) J. Chem. Phys. , vol.64 , pp. 5142
- Collins, J.B.¹ Schleyer, P.V.R.² Binkley, J.S.³ Pople, J.A.⁴

39
- 2442617487
- J.S. Binkley, J.A. Pople and W.J. Hehre, J. Chem. Phys., 102 (1980) 939.
- (1980) J. Chem. Phys. , vol.102 , pp. 939
- Binkley, J.S.¹ Pople, J.A.² Hehre, W.J.³

40
- 33845555195
- M.S. Gordon, J.S. Binkley, J.A. Pople, W.J. Pietro and W.J. Hehre, J. Am. Chem. Soc., 104 (1982) 2797.
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 2797
- Gordon, M.S.¹ Binkley, J.S.² Pople, J.A.³ Pietro, W.J.⁴ Hehre, W.J.⁵

41
- 0011965942
- W.J. Pictro, M.M. Francl, W.J. Heher, D.J. Defrees, J.A. Pople and J.S. Binkley, J. Am. Chem. Soc., 104 (1982) 5039.
- (1982) J. Am. Chem. Soc. , vol.104 , pp. 5039
- Pictro, W.J.¹ Francl, M.M.² Heher, W.J.³ Defrees, D.J.⁴ Pople, J.A.⁵ Binkley, J.S.⁶

42
- 0347170005
- W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56 (1972) 2257.
- (1972) J. Chem. Phys. , vol.56 , pp. 2257
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

43
- 33748545144
- P.C. Hariharan and J.A. Pople, Theor. Chim. Acta, 28 (1973) 213.
- (1973) Theor. Chim. Acta , vol.28 , pp. 213
- Hariharan, P.C.¹ Pople, J.A.²

44
- 85022583881
- M.S. Gordon, Chem. Phys. Lett., 76 (1980) 163.
- (1980) Chem. Phys. Lett. , vol.76 , pp. 163
- Gordon, M.S.¹

45
- 26844534384
- R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, J. Chem. Phys., 76 (1980) 650.
- (1980) J. Chem. Phys. , vol.76 , pp. 650
- Krishnan, R.¹ Binkley, J.S.² Seeger, R.³ Pople, J.A.⁴

46
- 36549091139
- M.J. Frisch, J.A. Pople and 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

47
- 6944251055
- C. Møller and M.S. Plesset, Phys. Rev., 46 (1934) 618.
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

48
- 0004214970
- M.J. Frisch, M. Head-Gordon and J.A. Pople, Chem. Phys. Lett., 166 (1990) 281.
- (1990) Chem. Phys. Lett. , vol.166 , pp. 281
- Frisch, M.J.¹ Head-Gordon, M.² Pople, J.A.³

49
- 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, P.V.R.³ Pople, J.A.⁴

50
- 37049090704
- S. Tsuzuki and K. Tanabe, J. Chem. Soc. Perkin Trans., 2 (1991) 181.
- (1991) J. Chem. Soc. Perkin Trans. , vol.2 , pp. 181
- Tsuzuki, S.¹ Tanabe, K.²

51
- 0000846470
- S. Tsuzuki and K. Tanabe, J. Chem. Soc. Faraday Trans., 87 (1991) 3207.
- (1991) J. Chem. Soc. Faraday Trans. , vol.87 , pp. 3207
- Tsuzuki, S.¹ Tanabe, K.²

52
- 0041678352
- U. Blukis, P.H. Kasal and R.J. Myers, J. Chem. Phys., 38 (1963) 2753.
- (1963) J. Chem. Phys. , vol.38 , pp. 2753
- Blukis, U.¹ Kasal, P.H.² Myers, R.J.³

53
- 20444445849
- E.M. Moore and M.E. Hobbs, J. Am. Chem. Soc., 71 (1949) 411.
- (1949) J. Am. Chem. Soc. , vol.71 , pp. 411
- Moore, E.M.¹ Hobbs, M.E.²

54
- 36149021156
- D.G. Burkhard and D.M. Dennison, Phys. Rev., 84 (1951) 408.
- (1951) Phys. Rev. , vol.84 , pp. 408
- Burkhard, D.G.¹ Dennison, D.M.²

55
- 0001784260
- Y. Sasada, M. Takano and T. Satoh, J. Mol. Spectrosc., 38 (1971) 33.
- (1971) J. Mol. Spectrosc. , vol.38 , pp. 33
- Sasada, Y.¹ Takano, M.² Satoh, T.³

56
- 37049165850
- L.G. Groves and S. Sugden, J. Chem. Soc., (1937) 1779.
- (1937) J. Chem. Soc. , pp. 1779
- Groves, L.G.¹ Sugden, S.²

57
- 30244465828
- J.B. Miles, Phys. Rev., 34 (1929) 964.
- (1929) Phys. Rev. , vol.34 , pp. 964
- Miles, J.B.¹

58
- 30244572805
- J.D. Stranathan, J. Chem. Phys., 5 (1937) 828.
- (1937) J. Chem. Phys. , vol.5 , pp. 828
- Stranathan, J.D.¹

59
- 30244568358
- C. Hennings, Z. Phys. Chem. B, 28 (1935) 267
- (1935) Z. Phys. Chem. B , vol.28 , pp. 267
- Hennings, C.¹

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.