Density functional theory study of vibrational spectra. 3. Assignment of fundamental vibrational modes of quadricyclane

Vibrational Spectroscopy

Volumn 12, Issue 1, 1996, Pages 65-71

  Zhou, Xuefeng ^a   Liu, Ruifeng ^a  

^a EAST TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

Density functional theory; Quadricyclane

Indexed keywords

EID: 0001865334     PISSN: 09242031     EISSN: None     Source Type: Journal    
DOI: 10.1016/0924-2031(96)00008-2     Document Type: Article

References (32)

1. W. G. Dauben and R. L Cargill, Tetrahedron, 15 (1951) 197.
2. G.S. Hammond, N.J. Turro and A. Fischer, J. Am. Chem. Soc., 83 (1961) 4674.
3. D.O. Hall, in J.R. Bolton (Ed.), Solar Power and Fuels, Academic Press, New York, 1977.
4. K. Mizuno, R. Fukuyama and K. Kuchitsu, Chem. Lett., 249 (1972).
5. C. Van Alsenoy, J.N. Scarsdale and L. Schafer, J. Comput. Chem., 3 (1982) 53.
6. L. Doms, H.J. Geise, C. Van Alsenoy, L. Van D. Enden and L. Schafer, J. Mol. Struct., 129 (1985) 299.
7. N.T. Kawai, D.F.R. Gilson and I.S. Bulter, Mol. Cryst. Liq. Cryst., 211 (1992) 59.
8. D.G. Lishman, K.V. Reddy, G.S. Hammond and L.E. Leonard, J. Phys. Chem., 92 (1988) 656.
9. N.T. Kawai, D.F.R. Gilson and I.S. Butler, J. Phys. Chem., 96 (1992) 8556.
10. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs and A. Vargha, J. Am. Chem. Soc., 105 (1983) 7073.
11. G. Fogarasi and P. Pulay, in J.R. Durig (Ed.), Vibrational Spectra and Structure, Vol. 14, Elsevier, Amsterdam, 1985, pp. 125-219.
12. G. Fogarasi and P. Pulay, Annu. Rev. Phys. Chem., 35 (1984) 191.
13. P. Pulay, G. Fogarasi, F. Pang and J.E. Boggs, J. Am. Chem. Soc., 101 (1979) 2550.
14. W. Kohn and L.J. Sham, Phys. Rev., A140 (1965) 1133.
15. J. Andzelm and E. Wimmer, J. Chem. Phys., 96 (1992) 1280.
16. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett., 197 (1992) 449. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 97 (1992) 7846. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Int. J. Quantum Chem. Symp., 26 (1992) 319. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 98 (1993) 5612.
17. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett., 197 (1992) 449. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 97 (1992) 7846. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Int. J. Quantum Chem. Symp., 26 (1992) 319. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 98 (1993) 5612.
18. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett., 197 (1992) 449. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 97 (1992) 7846. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Int. J. Quantum Chem. Symp., 26 (1992) 319. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 98 (1993) 5612.
19. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Chem. Phys. Lett., 197 (1992) 449. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 97 (1992) 7846. P.M.W. Gill, B.G. Johnson, J.A. Pople and M.J. Frisch, Int. J. Quantum Chem. Symp., 26 (1992) 319. B.G. Johnson, P.M.W. Gill and J.A. Pople, J. Chem. Phys., 98 (1993) 5612.
20. N.C. Handy, P.E. Maslen, R.D. Amos and J.S. Andrews, Chem. Phys. Lett., 197 (1992) 506. C.W. Murray, G.J. Laming, N.C. Handy and R.D. Amos, Chem. Phys. Lett., 199 (1992) 551. J. Baker, A. Scheiner and J. Andzelm, Chem. Phys. Lett., 216 (1993) 380. N.C. Handy, C.W. Murray, R.D. Amos, J. Phys. Chem., 97 (1993) 4392.
21. N.C. Handy, P.E. Maslen, R.D. Amos and J.S. Andrews, Chem. Phys. Lett., 197 (1992) 506. C.W. Murray, G.J. Laming, N.C. Handy and R.D. Amos, Chem. Phys. Lett., 199 (1992) 551. J. Baker, A. Scheiner and J. Andzelm, Chem. Phys. Lett., 216 (1993) 380. N.C. Handy, C.W. Murray, R.D. Amos, J. Phys. Chem., 97 (1993) 4392.
22. N.C. Handy, P.E. Maslen, R.D. Amos and J.S. Andrews, Chem. Phys. Lett., 197 (1992) 506. C.W. Murray, G.J. Laming, N.C. Handy and R.D. Amos, Chem. Phys. Lett., 199 (1992) 551. J. Baker, A. Scheiner and J. Andzelm, Chem. Phys. Lett., 216 (1993) 380. N.C. Handy, C.W. Murray, R.D. Amos, J. Phys. Chem., 97 (1993) 4392.
23. N.C. Handy, P.E. Maslen, R.D. Amos and J.S. Andrews, Chem. Phys. Lett., 197 (1992) 506. C.W. Murray, G.J. Laming, N.C. Handy and R.D. Amos, Chem. Phys. Lett., 199 (1992) 551. J. Baker, A. Scheiner and J. Andzelm, Chem. Phys. Lett., 216 (1993) 380. N.C. Handy, C.W. Murray, R.D. Amos, J. Phys. Chem., 97 (1993) 4392.
24. X. Zhou, C.J.M. Wheeless and R. Liu, the preceding paper.
25. A.D. Becke, Phys. Rev., A38 (1988) 3098.
26. C. Lee, W. Yang and R.G. Parr, Phys. Rev., B37 (1988) 785.
27. Gaussian 92/DFT, Revision F.3, M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.W. Wong, J.B. Foresman, M.A. Robb, M. Head-Gordon, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart and J.A. Pople, Gaussian, Pittsburgh PA, 1993.
28. B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Pys. Lett., 157 (1989) 200.
29. W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys., 56 (1972) 2257.
30. W.J. Hehre, L. Radom, P.v.R. Schleyer and J.A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986.
31. P. Pulay and F. Torok, Acta Chim. Sci. Hung., 47 (1965) 273.
32. J.E. Wertz and J.R. Bolton, Electron Spin Resonance: Elementary Theory and Practical Applications, McGraw, New York, 1972, p.33.