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Volumn 555, Issue 1-3, 2000, Pages 341-349

A gradient-corrected density functional study of structure, harmonic vibrational frequencies and charge distribution of benzenesulfonate anion on the ground-state potential energy surface

(3) Pejov, Lj a Ristova, M a Soptrajanov B a

a SS CYRIL AND METHODIUS UNIVERSITY (Macedonia)

Author keywords

Ab initio charge distribution; Benzenesulfonate anion; Density functional theory; FT IR spectroscopy; Vibrational force field

Indexed keywords

4 METHYLBENZENESULFONATE DERIVATIVE; ANION; BENZENESULFONIC ACID DERIVATIVE; HYDRATE; UNCLASSIFIED DRUG;

CONFERENCE PAPER; CRYSTAL; CRYSTALLOGRAPHY; DENSITY; ELECTRIC POTENTIAL; ENERGY; FORCE; HYDRATION; HYDROGEN BOND; INFRARED SPECTROMETRY; QUANTUM MECHANICS; SOLID STATE; VIBRATION;

EID: 0034727558 PISSN: 00222860 EISSN: None Source Type: Journal
DOI: 10.1016/S0022-2860(00)00619-0 Document Type: Conference Paper

Times cited : (12)

References (45)

1
- 0003569570
- Oxford University Press, Oxford
- (1989) Density Functional Theory of Atoms and Molecules , pp. 1-35
- Parr, R.G.¹ Yang, W.²

2
- 0039687344
- An introduction to density functional theory in chemistry
- J.M. Seminario, P. Politzer (Eds.), Modern Density Functional Theory, Elsevier, New York
- (1995) , pp. 1-27
- Seminario, J.M.¹

3
- 0042113153
- (1965) Phys. Rev. A , vol.140 , pp. 1133
- Kohn, W.¹ Sham, L.J.²

4
- 2342430094
- (1951) Rev. Mod. Phys. , vol.23 , pp. 69
- Roothaan, C.C.J.¹

5
- 0000216001
- (1980) Can. J. Phys. , vol.58 , pp. 1200
- Vosko, S.H.¹ Wilk, L.² Nusair, M.³

6
- 36449004412
- (1994) J. Chem. Phys. , vol.100 , pp. 6550
- Oliphant, N.¹ Bartlett, R.J.²

7
- 0000683002
- (1993) J. Chem. Phys. , vol.98 , pp. 7145
- Murray, C.W.¹ Handy, N.C.² Amos, R.D.³

8
- 0345491105
- (1988) Phys. Rev. B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

9
- 4243553426
- (1988) Phys. Rev. A , vol.38 , pp. 3098
- Becke, A.D.¹

10
- 0038596731
- (1989) Chem. Phys. Lett. , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

11
- 26144450583
- (1981) Phys. Rev. B , vol.23 , pp. 5048
- Perdew, J.P.¹ Zunger, A.²

12
- 5944261746
- (1986) Phys. Rev. B , vol.33 , pp. 8822
- Perdew, J.P.¹

13
- 33645898818
- (1992) Phys. Rev. B , vol.45 , pp. 13244
- Perdew, J.P.¹ Wang, Y.²

14
- 0000189651
- (1993) J. Chem. Phys. , vol.98 , pp. 5648
- Becke, A.D.¹

15
- 0011083273
- (1996) J. Phys. Chem. , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

16
- 0000036260
- (1996) J. Phys. Chem. , vol.100 , pp. 16530
- Choi, C.H.¹ Kertesz, M.²

17
- 0001149067
- (1997) J. Phys. Chem. , vol.101 , pp. 1927
- Martell, J.M.¹ Goddard, J.D.² Eriksson, L.A.³

18
- 16444375810
- (1993) J. Chem. Phys. , vol.98 , pp. 5612
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

19
- 0031237977
- (1997) J. Phys. Chem. , vol.101 , pp. 6976
- Aray, Y.¹ Rodriguez, J.² Rivero, J.³

20
- 0001662481
- (1999) Vib. Spectrosc. , vol.19 , pp. 435
- Pejov, Lj.¹ Stefov, V.² Šoptrajanov, B.³

21
- 0031234750
- (1997) J. Phys. Chem. A , vol.101 , pp. 7283
- Esposti, A.D.¹ Zerbetto, F.²

22
- 0001207277
- (1994) Inorg. Chem. , vol.33 , pp. 2924
- Gunderman, B.J.¹ Squattrito, P.J.²

23
- 0001264271
- (1978) Acta Crystallogr. , vol.34 B , pp. 1491
- Couldwell, C.¹ Prout, K.² Robey, D.³ Taylorand, R.⁴ Rossoti, F.J.C.⁵

24
- 4243521911
- (1992) Inorg. Chim. Acta. , vol.201 , pp. 143
- Kosnic, E.¹ McClymont, E.L.² Hodder, R.A.³ Squattrito, P.⁴

25
- 0024666498
- (1989) J. Therm. Anal. , vol.35 , pp. 857
- Langfeldova, H.¹ Linesova, M.² Ambric, P.³ Reiedlmajerova, A.⁴

26
- 0030772998
- (1997) J. Mol. Struct. , vol.408-409 , pp. 337
- Ristova, M.¹ Šoptrajanov, B.²

27
- 0006419017
- (1975) Bull. Chem. Soc. Jpn , vol.48 , pp. 2231
- Uno, T.¹ Kuwae, A.² Saito, Y.³ Machida, K.⁴

28
- 0034643915
- (2000) J. Mol. Struct. , vol.524 , pp. 179
- Pejov, Lj.¹ Ristova, M.² Zdravkovski, Z.³ Šoptrajanov, B.⁴

29
- 18744433895
- (1999) J. Mol. Struct. , vol.482-483 , pp. 647
- Ristova, M.¹ Pejov, Lj.² Zugic, M.³ Šoptrajanov, B.⁴

30
- 0000988127
- (1993) J. Phys. Chem. , vol.97 , pp. 6986
- Gejji, S.P.¹ Hermansson, K.² Lindgren, J.³

31
- 0001340526
- (1993) J. Phys. Chem. , vol.97 , pp. 3712
- Gejji, S.P.¹ Hermansson, K.² Lindgren, J.³

32
- 36849115659
- (1971) J. Chem. Phys. , vol.54 , pp. 724
- Ditchfield, R.¹ Hehre, W.J.² Pople, J.A.³

33
- 84986439201
- (1982) J. Comp. Chem. , vol.3 , pp. 214
- Schlegel, H.B.¹

35
- 0001503786
- (1995) Adv. Mol. Struct. Res. , vol.1 , pp. 201
- Boese, R.¹ Hanmann, T.² Stellberg, P.³

36
- 10644250257
- (1964) Phys. Rev., B , vol.136 , pp. 864
- Hohenberg, P.¹ Kohn, W.²

37
- 0001481904
- (1999) Spectrosc. Lett. , vol.32 , pp. 361
- Pejov, Lj.¹ Trpkovska, M.² Šoptrajanov, B.³

38
- 0031444728
- (1997) J. Mol. Struct. , vol.435 , pp. 235
- Binev, I.G.¹ Binev, Y.I.²

39
- 84873055189
- Wiley, New York
- (1986) Ab Initio Molecular Orbital Theory , pp. 324-325
- Hehre, W.J.¹ Radom, L.² Schleyer, P.V.R.³ Pople, J.A.⁴

40
- 11644266970
- (1955) J. Chem. Phys. , vol.23 , pp. 1833
- Mulliken, R.S.¹

41
- 36148995600
- (1985) J. Chem. Phys. , vol.83 , pp. 735
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

42
- 84988098098
- (1987) J. Comp. Chem. , vol.8 , pp. 894
- Chirlian, L.E.¹ Francl, M.M.²

43
- 84986513567
- (1990) J. Comp. Chem. , vol.11 , pp. 361
- Breneman, C.M.¹ Wiberg, K.B.²

44
- 84986492477
- (1990) J. Comp. Chem. , vol.11 , pp. 431
- Besler, B.H.¹ Merz K.M., Jr.² Kollman, P.A.³

45
- 84986468608
- (1984) J. Comp. Chem. , vol.5 , pp. 129
- Singh, U.C.¹ Kollman, P.A.²

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