Ab initio calculations of the structural, energetic and vibrational properties of some hydrogen bonded and van der Waals dimers Part 3. The formaldehyde dimer

Journal of Molecular Structure: THEOCHEM

Volumn 398-399, Issue , 1997, Pages 381-394

  Ford, T A ^a   Glasser, L ^b  

^a UNIVERSITY OF KWAZULU NATAL   (South Africa)

^b UNIVERSITY OF THE WITWATERSRAND   (South Africa)

Author keywords

Ab initio; Formaldehyde; Molecular complexes; Vibrational spectrum

Indexed keywords

EID: 0001539803     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04929-9     Document Type: Article

References (67)

1. G.A. Yeo and T.A. Ford, Struct. Chem. 3 (1992) 75.
2. T.A. Ford, S.F. Agnew and B.I. Swanson, J. Mol. Struct. 297 (1993) 265.
3. L.M. Nxumalo, T.A. Ford and A.J. Cox, J. Mol. Struct. (Theochem) 307 (1994) 153.
4. L.M. Nxumalo and T.A. Ford, J. Mol. Struct. (Theochem) 357 (1995) 59.
5. G.A. Yeo and T.A. Ford, S. Afr. J. Chem. 39 (1986) 243.
6. G.A. Yeo and T.A. Ford, J. Mol. Struct. (Theochem) 168 (1988) 247.
7. F.M.M. O'Neill, G.A. Yeo and T.A. Ford, J. Mol. Struct. 173 (1988) 337.
8. L.M. Nxumalo and T.A. Ford, J. Mol. Struct. 300 (1993) 325.
9. L.M. Nxumalo and T.A. Ford, Spectrochim. Acta 51A (1995) 1847.
10. G.A. Yeo and T.A. Ford, J. Mol. Struct. (Theochem) 200 (1989) 507.
11. G.A. Yeo and T.A. Ford, Theor. Chim. Acta 81 (1992) 255.
12. S. Chin, T.A. Ford and W.B. Person, J. Mol. Struct. 113 (1984) 341.
13. S. Chin and T.A. Ford, J. Mol. Struct. (Theochem) 133 (1985) 193.
14. S. Chin and T.A. Ford, J. Mol. Struct. (Theochem) 152 (1987) 363.
15. M.J. Bräsler, V.C.E. Carr, M.G. Gerazounis, N.R. Jugga, G.A. Yeo and T.A. Ford, J. Mol. Struct. (Theochem) 180 (1988) 241.
16. D.O. Evans, G.A. Yeo and T.A. Ford, Faraday Disc. Chem. Soc. 86 (1988) 55.
17. G.A. Yeo and T.A. Ford, Can. J. Chem. 69 (1991) 632.
18. G.A. Yeo and T.A. Ford, J. Mol. Struct. (Theochem) 235 (1991) 123.
19. T.D. Mokomela, I. Rencken, G.A. Yeo and T.A. Ford, J. Mol. Struct. 275 (1992) 33.
20. A.J. Cox, T.A. Ford and L. Glasser, in Structures and Conformations of Non-rigid Molecules, J. Laane, M. Dakkouri, B. van der Veken, H. Oberhammer (Eds.), Kluwer Academic, Dordrecht, 1993, pp. 391-408.
21. A.J. Cox, T.A. Ford and L. Glasser, J. Mol. Struct. (Theochem) 312 (1994) 101.
22. T.M. Tshehla and T.A. Ford, Bull. Polish Acad. Sci., Chem. 42 (1994) 397.
23. T.M. Tshehla and T.A. Ford, S. Afr. J. Chem. 48 (1995) 127.
24. G.A. Yeo and T.A. Ford, Chem. Phys. Lett. 178 (1991) 266.
25. L.M. Nxumalo and T.A. Ford, J. Mol. Struct. (Theochem), 369 (1996) 115.
26. L.M. Nxumalo and T.A. Ford, S. Afr. J. Chem. 48 (1995) 30.
27. L.M. Nxumalo, M. Andrzejak and T.A. Ford, J. Chem. Inf. Comput. Sci. 36 (1996) 377.
28. L.M. Nxumalo, M. Andrzejak and T.A. Ford, Vibr. Spectrosc., 12 (1996) 221.
29. G.A. Yeo and T.A. Ford, Spectrochim. Acta 47A (1991) 485.
30. G.A. Yeo and T.A. Ford, Vibr. Spectrosc. 2 (1991) 173.
31. L.M. Nxumalo and T.A. Ford, J. Mol. Struct. 327 (1994) 145.
32. L.M. Nxumalo and T.A. Ford, J. Mol. Struct. 347 (1995) 495.
33. G.A. Yeo and T.A. Ford, Spectrochim. Acta 47A (1991) 919.
34. L.M. Nxumalo and T.A. Ford, in 9th International Conference on Fourier Transform Spectroscopy, J.E. Bertie, H. Wieser (Eds.), Proc. SPIE 2089, 1993, pp. 200-201.
35. L.M. Nxumalo and T.A. Ford, Mikrochim. Acta, in press.
36. L.M. Nxumalo and T.A. Ford, Vibr. Spectrosc. 6 (1994) 333.
37. G.A. Yeo and T.A. Ford, J. Mol. Struct. 217 (1990) 307.
38. F.J. Lovas, R.D. Suenram and L.H. Coudert, J. Chem. Phys. 92 (1990) 891.
39. J.T. Hougen, J. Mol. Spectrosc. 114 (1985) 395.
40. H. Khoshkhoo and E.R. Nixon, Spectrochim. Acta 29A (1973) 603.
41. B. Nelander, J. Chem. Phys. 73 (1980) 1034.
42. G.P. van der Zwet, L.J. Allamandola, F. Baas and J.M. Greenberg, J. Mol. Struct. 195 (1989) 213.
43. J.E. Del Bene, J. Chem. Phys. 60 (1974) 3812.
44. M.J.H. Kemper, C.H. Hoeks and H.M. Buck, J. Chem. Phys. 74 (1981) 5744.
45. V.A. Zubkov, Theor. Chim. Acta 66 (1984) 295.
46. P. Hobza, A. Mehlhorn, P. Carsky and R. Zahradnik, J. Mol. Struct. (Theochem) 138 (1986) 387.
47. S.M. Blinder, Am. J. Phys. 33 (1965) 431.
48. C. Møller and M.S. Plesset, Phys. Rev. 46 (1934) 618.
49. M.J. Frisch, M. Head-Gordon, G.W. Trucks, J.B. Foresman, H.B. Schlegel, K. Raghavachari, M.A. Robb, J.S. Binkley, C. Gonzalez, D.J. DeFrees, D.J. Fox, R.A. Whiteside, R. Seeger, C.F. Melius, J. Baker, R. Martin, L.R. Kahn, J.J.P. Stewart, S. Topiol and J.A. Pople, GAUSSIAN 90, Gaussian Inc., Pittsburgh, PA, 1990.
50. G.W. Spitznagel, T. Clark, J. Chandrasekhar and P. von R. Schleyer, J. Comput. Chem. 3 (1982) 3633.
51. T. Clark, J. Chandrasekhar, G.W. Spitznagel and P. von R. Schleyer, J. Comput. Chem. 4 (1983) 294.
52. M.M. Francl, W.J. Pietro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77 (1982) 3654.
53. J.E. Del Bene, Int. J. Quant. Chem., Quant. Chem. Symp. 26 (1992) 527.
54. J.E. Del Bene, J. Am. Chem. Soc. 115 (1993) 1610.
55. J.E. Del Bene and H.D. Mettee, J. Phys. Chem. 97 (1993) 9650.
56. J.E. Del Bene and I. Shavitt, J. Mol. Struct. (Theochem) 307 (1994) 27.
57. J.E. Del Bene, J. Phys. Chem. 97 (1993) 107.
58. B. Liu and A.D. McLean, J. Chem. Phys. 59 (1973) 4557.
59. S.F. Boys and F. Bernardi, Mol. Phys. 19 (1970) 553.
60. K. Morokuma, J. Chem. Phys. 55 (1971) 1236.
61. K. Kitaura and K. Morokuma, Int. J. Quant. Chem. 10 (1976) 325.
62. M.R. Peterson and R.A. Poirier, Monstergauss, University of Toronto, Canada, 1981.
63. M.D. Harmony, V.W. Laurie, R.L. Kuczkowski, R.H. Schwendeman, D.A. Ramsay, F.J. Lovas, W.J. Lafferty and A.C. Maki, J. Phys. Chem. Ref. Data 8 (1979) 619.
64. R.S. Mulliken, J. Chem. Phys. 23 (1955) 1833.
65. T. Shimanouchi, Tables of Molecular Vibrational Frequencies, Consolidated Vol. 1, NSRDS-NBS 39, National Bureau of Standards, Washington, DC, 1972.
66. T. Nakanaga, S. Kondo and S. Saëki, J. Chem. Phys. 76 (1982) 3860.
67. G.A. Yeo and T.A. Ford, J. Mol. Struct. 266 (1992) 183.