Structures and harmonic frequencies of sulfur-containing molecules: Assessment of the 1/4 exchange-correlation functional

Physical Chemistry Chemical Physics

Volumn 5, Issue 14, 2003, Pages 2938-2941

  Menconi, Giuseppina ^a   Tozer, David J ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

SULFUR DERIVATIVE;

ANALYTIC METHOD; ARTICLE; CALCULATION; CHEMICAL STRUCTURE; COMPARATIVE STUDY; CORRELATION FUNCTION; VIBRATION;

EID: 0042346146     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b304886c     Document Type: Article

References (54)

1. W. Kohn and L. J. Sham, Phys. Rev., 1965, 140, A1133.
2. A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
3. P. M. W. Gill, Mol. Phys., 1996, 89, 433.
4. N. C. Handy and A. J. Cohen, Mol. Phys., 2001, 99, 403.
5. T. Van Voorhis and G. E. Scuseria, J. Chem. Phys., 1998, 109, 400.
6. R. D. Adamson, P. M. W. Gill and J. A. Pople, Chem. Phys. Lett., 1998, 284, 6.
7. A. D. Becke, J. Chem. Phys., 1993, 98, 5648.
8. P. J. Stephens, F. J. Devlin, C. F. Chabalowski and M. J. Frisch, J. Phys. Chem., 1994, 98, 11 623.
9. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
10. A. D. Becke, J. Chem. Phys., 1997, 107, 8554.
11. F. A. Hamprecht, A. J. Cohen, D. J. Tozer and N. C. Handy, J. Chem. Phys., 1998, 109, 6264.
12. C. Adamo and V. Barone, J. Chem. Phys., 2002, 116, 5933.
13. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett., 1996, 77, 3865.
14. A. D. Boese and N. C. Handy, J. Chem. Phys., 2001, 114, 5497.
15. P. J. Wilson, T. J. Bradley and D. J. Tozer, J. Chem. Phys., 2001, 115, 9233.
16. E. Engel and S. H. Vosko, Phys. Rev. B, 1993, 47, 13 164.
17. G. Menconi, P. J. Wilson and D. J. Tozer, J. Chem. Phys., 2001, 114, 3958.
18. R. van Leeuwen and E. J. Baerends, Phys. Rev. A, 1994, 49, 2421.
19. D. J. Tozer and N. C. Handy, J. Chem. Phys., 1998, 109, 10 180.
20. M. E. Casida, K. C. Casida and D. R. Salahub, Int. J. Quantum Chem., 1998, 70, 933.
21. D. J. Tozer, J. Chem. Phys., 2000, 112, 3507.
22. G. Menconi and D. J. Tozer, Chem. Phys. Lett., 2002, 360, 38.
23. M. Ernzerhof and G. E. Scuseria, J. Chem. Phys., 1999, 110, 5029.
24. C. Adamo and V. Barone, J. Chem. Phys., 1999, 110, 6158.
25. J. P. Perdew and K. Burke, Int. J. Quantum Chem., 1996, 57, 309.
26. M. Levy and J. P. Perdew, Phys. Rev. A, 1985, 32, 2010.
27. J. A. Altmann, N. C. Handy and V. E. Ingamells, Int. J. Quantum Chem., 1996, 57, 533.
28. J. A. Altmann, N. C. Handy and V. E. Ingamells, Mol. Phys., 1997, 92, 339.
29. J. A. Altmann and N. C. Handy, Phys. Chem. Chem. Phys., 1999, 1, 5529.
30. T. H. Dunning, Jr., J. Chem. Phys., 1989, 90, 1007.
31. D. E. Woon and T. H. Dunning, Jr., J. Chem. Phys., 1993, 98, 1358.
32. R. D. Amos, et al., CADPAC6.5, The Cambridge Analytic Derivatives Package, 1998.
33. T. H. Edwards, N. K. Moncur and L. E. Snyder, J. Chem. Phys., 1967, 46, 2139.
34. G. Winnewisser and K. M. T. Yamada, Vib. Spectrosc., 1991, 1, 263.
35. N. J. Lucas and J. G. Smith, J. Mol. Spectrosc., 1972, 43, 327.
36. A. Kaldor and A. G. Maki, J. Mol. Spectrosc., 1973, 45, 123.
37. G. Blanquet, J. Walrand and C. P. Courtroy, An. Soc. Bruxelles, 1974, 88, 87.
38. D. R. Johnson, F. J. Lovas and W. H. Kirchhoff, J. Phys. Chem. Ref. Data, 1972, 1, 1001.
39. Y. Morino and C. Matsumuta, Bull. Chem. Soc. Jpn., 1967, 40, 1095.
40. L. R. Pierce and M. Hayashi, J. Chem. Phys., 1961, 35, 479.
41. Y. Endo, S. Saito, E. Hirota and T. Chikaraishi, J. Mol. Spectrosc., 1979, 77, 222.
42. M. W. Chase, C. A. Davies, J. R. Downey, D. R. Frurip, R. A. Macdonald and N. Syverud, JANAFF Thermochemical Tables, 3rd edn.; J. Phys. Chem. Ref. data, 1985, 14, Suppl. 1.
43. D. C. McKean and P. McQuillang, J. Mol. Struct., 1978, 49, 275.
44. G. Herzberg, Molecular Spectra and Molecular Structure, Infrared and Raman Spectra of Polyatomic Molecules, Van Nostrand, New York, 1945, vol. II.
45. J. E. Ellwood, D. Steele and D. Gerrard, Spectrochim. Acta. Part A, 1994, 50, 913.
46. K. Nakamoto, Infrared and Raman Spectra of Inorganic and Coordination Compounds. Wiley, New York, 1986.
47. S. D. Ross, Inorganic and Raman Spectra, MacGraw-Hill, New York, 1972.
48. R. D. Brown and G. P. Pez, Spectrochim. Acta. Part A, 1970, 26, 1375.
49. J. Phys. Chem. Ref. Data., 1977, 6, 1011.
50. R. J. Glinski, C. D. Taylor and F. W. Kutzler, J. Phys. Chem., 1990, 94, 6196.
51. W. B. Person, J. S. Kwiatkowski and R. J. Bartlett, J. Mol. Struct., 1987, 157, 237.
52. N. P. Machara and B. S. Ault, J. Mol. Struct., 1988, 172, 129.
53. L. Andrews, T. C. McInnis and Y. Hannachi, J. Chem. Phys., 1992, 96, 4248.
54. R. R. Smardzewski and M. C. Lin, J. Chem. Phys., 1977, 66, 3197.