SCOPUS 정보 검색 플랫폼

Australian Journal of Chemistry

Volumn 57, Issue 4, 2004, Pages 365-370

EDF2: A density functional for predicting molecular vibrational frequencies

(3) Lin, Ching Yeh a George, Michael W a Gill, Peter M W a

a UNIVERSITY OF NOTTINGHAM (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTATIONAL METHODS; COMPUTER SIMULATION; HARMONIC ANALYSIS; MOLECULAR SPECTROSCOPY; PROBABILITY DENSITY FUNCTION;

DENSITY FUNCTIONAL MODEL; HARMONIC APPROXIMATION; MOLECULAR VIBRATIONAL FREQUENCIES;

MOLECULAR VIBRATIONS;

EID: 1942532839 PISSN: 00049425 EISSN: None Source Type: Journal
DOI: 10.1071/CH03263 Document Type: Article

Times cited : (142)

References (45)

1
- 0000947511
- doi:10.1063/1.475852
- S. Carter, J. M. Bowman, J. Chem. Phys. 1998, 108, 4397. doi:10.1063/1.475852
- (1998) J. Chem. Phys. , vol.108 , pp. 4397
- Carter, S.¹ Bowman, J.M.²

2
- 0001731833
- J. M. Bowman, Acc. Chem. Res. 1986, 19, 202.
- (1986) Acc. Chem. Res. , vol.19 , pp. 202
- Bowman, J.M.¹

3
- 0011083273
- doi:10.1021/JP960976R
- A. P. Scott, L. Radom, J. Phys. Chem. 1996, 100, 16502. doi:10.1021/JP960976R
- (1996) J. Phys. Chem. , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

4
- 0003588966
- (Van Nostrand Reinhold: New York, NY)
- K. P. Huber, G. Herzberg, Molecular Spectra and Molecular Structure 1979 (Van Nostrand Reinhold: New York, NY).
- (1979) Molecular Spectra and Molecular Structure
- Huber, K.P.¹ Herzberg, G.²

5
- 0000303795
- doi:10.1016/0022-2852(91)90130-3
- K. J. Miller, F. S. Ganda-Kesuma, J. Mol. Spec. 1991, 145, 429 doi:10.1016/0022-2852(91)90130-3
- (1991) J. Mol. Spec. , vol.145 , pp. 429
- Miller, K.J.¹ Ganda-Kesuma, F.S.²

6
- 16444375810
- doi:10.1063/1.464906
- B.G. Johnson, P. M. W. Gill, J. A. Pople, J. Chem. Phys. 1993, 98, 5612. doi:10.1063/1.464906
- (1993) J. Chem. Phys. , vol.98 , pp. 5612
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

7
- 4143127677
- N. J. Harris, J. Phys. Chem. 1995, 99, 14689.
- (1995) J. Phys. Chem. , vol.99 , pp. 14689
- Harris, N.J.¹

8
- 33847599187
- doi:10.1063/1.465764
- J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamaguchi, H. F. Schaefer III, J. Chem. Phys. 1993, 99, 403. doi:10.1063/1.465764
- (1993) J. Chem. Phys. , vol.99 , pp. 403
- Thomas, J.R.¹ DeLeeuw, B.J.² Vacek, G.³ Crawford, T.D.⁴ Yamaguchi, Y.⁵ Schaefer III, H.F.⁶

9
- 84873055189
- (Wiley: New York, NY)
- W. J. Hehre, L. Radom, P. Von R. Schleyer, J. A. Pople, Ab Initio Molecular Orbital Theory 1986 (Wiley: New York, NY).
- (1986) Ab Initio Molecular Orbital Theory
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

10
- 0000645798
- doi:10.1063/1.480577
- A. Miani, E. Cane, P. Palmieri, A. Trombetti, N. C. Handy, J. Chem. Phys. 2000, 112, 248, doi:10.1063/1.480577
- (2000) J. Chem. Phys. , vol.112 , pp. 248
- Miani, A.¹ Cane, E.² Palmieri, P.³ Trombetti, A.⁴ Handy, N.C.⁵

11
- 25044448337
- doi:10.1016/0009-2614(92)85808-N
- N. C. Handy, P. E. Maslen, R. D. Amos, J. S. Andrews, C. W. Murray, G. J. Laming, Chem. Phys. Lett. 1992, 197, 506. doi:10.1016/0009-2614(92)85808-N
- (1992) Chem. Phys. Lett. , vol.197 , pp. 506
- Handy, N.C.¹ Maslen, P.E.² Amos, R.D.³ Andrews, J.S.⁴ Murray, C.W.⁵ Laming, G.J.⁶

12
- 33751499022
- L. Goodman, A. G. Ozkabak, S. N. Thakur, J. Phys. Chem. 1991, 95, 9044.
- (1991) J. Phys. Chem. , vol.95 , pp. 9044
- Goodman, L.¹ Ozkabak, A.G.² Thakur, S.N.³

13
- 0033444486
- doi:10.1016/S0301-0104(99)00110-X
- L. Manceron, M. E. Alikhani, Chem. Phys. 1999, 244, 215. doi:10.1016/S0301-0104(99)00110-X
- (1999) Chem. Phys. , vol.244 , pp. 215
- Manceron, L.¹ Alikhani, M.E.²

14
- 1942444956
- Ph.D. Thesis; (Purdue University: West Lafayette, IN)
- R. S. Weiner, Ph.D. Thesis 1970 (Purdue University: West Lafayette, IN).
- (1970)
- Weiner, R.S.¹

15
- 33947298013
- L. Jones, R. S. McDowell, M. Goldblatt, Inorg. Chem. 1969, 8, 2349.
- (1969) Inorg. Chem. , vol.8 , pp. 2349
- Jones, L.¹ McDowell, R.S.² Goldblatt, M.³

16
- 0036785467
- doi:10.1016/S0301-0104(02)00507-4
- M. Freytes, D. Hurtmans, S. Kassi, J. Liévin, J. Vander Auwera, A. Campargue, M. Herman, Chem. Phys. 2002, 283, 47. doi:10.1016/S0301-0104(02)00507-4
- (2002) Chem. Phys. , vol.283 , pp. 47
- Freytes, M.¹ Hurtmans, D.² Kassi, S.³ Liévin, J.⁴ Vander Auwera, J.⁵ Campargue, A.⁶ Herman, M.⁷

17
- 0000854698
- R. S. McDowell, J. P. Aldridge, R. F. Holland, J. Phys. Chem. 1976, 80, 1203.
- (1976) J. Phys. Chem. , vol.80 , pp. 1203
- McDowell, R.S.¹ Aldridge, J.P.² Holland, R.F.³

18
- 0000980795
- R. M. Levy, O. d. l. L. Rojas, R. A. Friesner, J. Phys. Chem. 1984, 88, 4233.
- (1984) J. Phys. Chem. , vol.88 , pp. 4233
- Levy, R.M.¹ Rojas, O.D.L.L.² Friesner, R.A.³

19
- 0037995759
- doi:10.1021/JP021650N
- B. R. Henry, D. M. Turnbull, D. P. Schofield, H. G. Kjaergaard, J. Phys. Chem. A 2003, 107, 3236. doi:10.1021/JP021650N
- (2003) J. Phys. Chem. A , vol.107 , pp. 3236
- Henry, B.R.¹ Turnbull, D.M.² Schofield, D.P.³ Kjaergaard, H.G.⁴

20
- 84959186380
- P. A. M. Dirac, Proc. Camb. Phil. Soc. 1930, 26, 376.
- (1930) Proc. Camb. Phil. Soc. , vol.26 , pp. 376
- Dirac, P.A.M.¹

21
- 0000216001
- S. J. Vosko, L. Wilk, M. Nusair, Can. J. Phys. 1980, 58, 1200.
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.J.¹ Wilk, L.² Nusair, M.³

22
- 4243553426
- doi:10.1103/PHYSREVA.38.3098
- A. D. Becke, Phys. Rev. A. 1988, 38, 3098. doi:10.1103/PHYSREVA.38.3098
- (1988) Phys. Rev. A. , vol.38 , pp. 3098
- Becke, A.D.¹

23
- 0345491105
- doi:10.1103/PHYSREVB.37.785
- C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785. doi:10.1103/PHYSREVB.37.785
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

24
- 0000189651
- doi:10.1063/1.464913
- A. D. Becke, J. Chem. Phys. 1993, 98, 5648. doi:10.1063/1.464913
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

25
- 33751157732
- P. J. Stephens, F. J. Devlin, C. F. Chabalowski, M. J. Frisch, J. Phys. Chem. 1994, 98, 11623.
- (1994) J. Phys. Chem. , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Chabalowski, C.F.³ Frisch, M.J.⁴

26
- 0032548588
- doi:10.1016/S0009-2614(97)01282-7
- R. D. Adamson, P. M. W. Gill, J. A. Pople, Chem. Phys. Lett. 1998, 284, 6. doi:10.1016/S0009-2614(97)01282-7
- (1998) Chem. Phys. Lett. , vol.284 , pp. 6
- Adamson, R.D.¹ Gill, P.M.W.² Pople, J.A.³

27
- 84956767824
- D. R. Hartree, Proc. Camb. Phil. Soc. 1928, 24, 89.
- (1928) Proc. Camb. Phil. Soc. , vol.24 , pp. 89
- Hartree, D.R.¹

28
- 34250926854
- V. Fock, Z. Physik 1930, 61, 126.
- (1930) Z. Physik , vol.61 , pp. 126
- Fock, V.¹

29
- 6944251055
- doi:10.1103/PHYSREV.46.618
- C. Møller, M. S. Plesset, Phys. Rev. 1934, 46, 618. doi:10.1103/PHYSREV.46.618
- (1934) Phys. Rev. , vol.46 , pp. 618
- Møller, C.¹ Plesset, M.S.²

30
- 84944268665
- J. Cizek, J. Paldus, Phys. Scripta 1980, 21, 251.
- (1980) Phys. Scripta , vol.21 , pp. 251
- Cizek, J.¹ Paldus, J.²

31
- 0001414996
- doi:10.1002/1096-987X(200012)21:16<1532::AIDJCC10>3.0.CO;2-W
- J. Kong, C. A. White, A. I. Krylov, D. Sherrill, R. D. Adamson, T. R. Furlani, M. S. Lee, A. M. Lee, et al., J. Comput. Chem. 2000, 21, 1532. doi:10.1002/1096-987X(200012)21:16<1532::AIDJCC10>3.0.CO;2-W
- (2000) J. Comput. Chem. , vol.21 , pp. 1532
- Kong, J.¹ White, C.A.² Krylov, A.I.³ Sherrill, D.⁴ Adamson, R.D.⁵ Furlani, T.R.⁶ Lee, M.S.⁷ Lee, A.M.⁸

32
- 1942444957
- (University of Birmingham: Birmingham)
- H.-J. Werner, P. J. Knowles, Users' Manual for MOLPRO, ver. 2000.1 2000 (University of Birmingham: Birmingham).
- (2000) Users' Manual for MOLPRO, Ver. 2000.1
- Werner, H.-J.¹ Knowles, P.J.²

33
- 3843146349
- doi:10.1063/1.464303
- D. E. Woon, T. H. Dunning, J. Chem. Phys. 1993, 98, 1358. doi:10.1063/1.464303
- (1993) J. Chem. Phys. , vol.98 , pp. 1358
- Woon, D.E.¹ Dunning, T.H.²

34
- 36549103818
- doi:10.1063/1.450689
- M. M. Hurley, L. Fernandez Pacios, P. A. Christiansen, R. B. Ross, W. C. Ermler, J. Chem. Phys. 1986, 84, 6840. doi:10.1063/1.450689
- (1986) J. Chem. Phys. , vol.84 , pp. 6840
- Hurley, M.M.¹ Fernandez Pacios, L.² Christiansen, P.A.³ Ross, R.B.⁴ Ermler, W.C.⁵

35
- 36549092018
- doi:10.1063/1.452288
- M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866. doi:10.1063/1.452288
- (1987) J. Chem. Phys. , vol.86 , pp. 866
- Dolg, M.¹ Wedig, U.² Stoll, H.³ Preuss, H.⁴

36
- 0000546141
- V. I. Lebedev, Sibirsk. Mat. Zh. 1977, 18, 132.
- (1977) Sibirsk. Mat. Zh. , vol.18 , pp. 132
- Lebedev, V.I.¹

37
- 84947139439
- C. W. Murray, N. C. Handy, G. J. Laming, Mol. Phys. 1993, 78, 997.
- (1993) Mol. Phys. , vol.78 , pp. 997
- Murray, C.W.¹ Handy, N.C.² Laming, G.J.³

38
- 0001447932
- doi:10.1016/0009-2614(93)80125-9
- P. M. W. Gill, B. G. Johnson, J. A. Pople, Chem. Phys. Lett. 1993, 209, 506. doi:10.1016/0009-2614(93)80125-9
- (1993) Chem. Phys. Lett. , vol.209 , pp. 506
- Gill, P.M.W.¹ Johnson, B.G.² Pople, J.A.³

39
- 0035151496
- doi:10.1016/S0010-4655(00)00174-0
- J. M. L. Martin, C. W. Bauschlicher, A. Ricca, Comput. Phys. Commun. 2001, 133, 189. doi:10.1016/S0010-4655(00)00174-0
- (2001) Comput. Phys. Commun. , vol.133 , pp. 189
- Martin, J.M.L.¹ Bauschlicher, C.W.² Ricca, A.³

40
- 0000238336
- J. A. Nelder, R. Mead, Comput. J. 1965, 7, 308.
- (1965) Comput. J. , vol.7 , pp. 308
- Nelder, J.A.¹ Mead, R.²

41
- 0030570305
- doi:10.1016/0009-2614(96)00483-6
- M. W. Wong, Chem. Phys. Lett. 1996, 256, 391. doi:10.1016/0009-2614(96)00483-6
- (1996) Chem. Phys. Lett. , vol.256 , pp. 391
- Wong, M.W.¹

42
- 0032535866
- doi:10.1016/S0009-2614(97)01281-5
- I. Bytheway, M. W. Wong, Chem. Phys. Lett. 1998, 282, 219. doi:10.1016/S0009-2614(97)01281-5
- (1998) Chem. Phys. Lett. , vol.282 , pp. 219
- Bytheway, I.¹ Wong, M.W.²

43
- 16444375810
- doi:10.1063/1.464906
- B. G. Johnson, P. M. W. Gill, J. A. Pople, J. Chem. Phys. 1993, 98, 5612. doi:10.1063/1.464906
- (1993) J. Chem. Phys. , vol.98 , pp. 5612
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

44
- 0037194966
- doi:10.1021/JP025551L
- T. M. Watson, J. D. Hirst, J. Phys. Chem. A 2002, 106, 7858. doi:10.1021/JP025551L
- (2002) J. Phys. Chem. A , vol.106 , pp. 7858
- Watson, T.M.¹ Hirst, J.D.²

45
- 0041401966
- doi:10.1063/1.460205
- L. A. Curtiss, K. Raghavachari, G. W. Trucks, J. A. Pople, J. Chem. Phys. 1991, 94, 7221. doi:10.1063/1.460205
- (1991) J. Chem. Phys. , vol.94 , pp. 7221
- Curtiss, L.A.¹ Raghavachari, K.² Trucks, G.W.³ Pople, J.A.⁴

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.