The molecular and electronic states of 1,2,4,5-tetrazine studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction studies

Chemical Physics

Volumn 214, Issue 2-3, 1997, Pages 191-211

  Palmer, Michael H ^a   McNab, Hamish ^a   Reed, David ^a   Pollacchi, Anne ^a   Walker, Isobel C ^b   Guest, Martyn F ^c   Siggel, Michele R F ^c  

^a UNIVERSITY OF EDINBURGH   (United Kingdom)

^b HERIOT WATT UNIVERSITY   (United Kingdom)

^c DARESBURY LABORATORY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031568168     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(96)00330-8     Document Type: Article

References (69)

1. M.H. Palmer and I.C. Walker, Chem. Phys. 133 (1989) 113.
2. I.C. Walker, M.H. Palmer and A. Hopkirk, Chem. Phys. 141 (1990) 365.
3. M.H. Palmer, I.C. Walker, M.F. Guest and A. Hopkirk, Chem. Phys. 147 (1990) 19.
4. M.H. Palmer and I.C. Walker, Chem. Phys. 157 (1991) 187.
5. I.C. Walker and M.H. Palmer, Chem. Phys. 153 (1991) 169.
6. I.C. Walker, M.H. Palmer and C.C. Ballard, Chem. Phys. 167 (1992) 61.
7. M.H. Palmer, I.C. Walker, M.F. Guest and M.R.F. Siggel, Chem. Phys. 201 (1995) 381.
8. R.M. Hochstrasser and D.S. King, J. Am. Chem. Soc. 97 (1975) 4760.
9. R.R. Karl and K.K. Innes, Chem. Phys. Lett. 36 (1975) 275.
10. A.C. Scheiner, G.E. Scuseria and H.F. Schaefer III, J. Am. Chem. Soc. 108 (1986) 8160.
11. V.L. Windisch, A.B. Smith and R.M. Hochstrasser, J. Phys. Chem. 92 (1988) 5366.
12. X.S. Zhao, W.B. Miller, E.J. Hintsa and Y.T. Lee, J. Chem. Phys. 90 (1989) 5527.
13. G.E. Scuseria, J. Chem. Phys. 97 (1992) 7528.
14. A.J. Merer and K.K. Innes, Proc. Roy. Soc. A 302 (1968) 271.
15. V.A. Job and K.K. Innes, J. Mol. Spectrosc. 71 (1978) 299.
16. F. Bertinotti, G. Giacomello and A.M. Liquori, Acta Cryst. 9 (1956) 510.
17. K.K. Innes, D.V. Brumbaugh and L.A. Franks, Chem. Phys. 59 (1981) 439.
18. K.K. Innes, J. Chem. Phys. 76 (1982) 2100.
19. D.V. Brumbaugh and K.K. Innes, Chem. Phys. 59 (1981) 413.
20. G. Marconi and V. Raffaelli, J. Mol. Struct. (Theochem.) 14 (1983) 259.
21. D.V. Brumbaugh, C.A. Haynam and D.H. Levy, J. Mol. Spectrosc. 94 (1982) 316.
22. V.I. Berezin and M.L. Sverdlov, Optika i Spectrosc. 58 (1985) 1242.
23. A. Kiermeier, K. Dietrich, E. Riedle and H.J. Neusser, J. Chem. Phys. 85 (1986) 6983.
24. K.K. Innes, J. Mol. Spectrosc. 129 (1988) 140.
25. K.K. Innes, I.G. Ross and W.R. Moomaw, J. Mol. Spectrosc. 132 (1988) 492.
26. I.L. Villacreces, M.F. Gomez, J.J.L. Gonzales and A.C. Espinosa, Spectrochim. Acta 43A (1987) 1257.
27. I.L. Villacreces, M.F. Gomez, J.J.L. Gonzales and A.C. Espinosa, Spectrochim. Acta 43A (1987) 873.
28. S. Heitz, D. Weidhauer and A. Hese, J. Chem. Phys. 95 (1991) 7952.
29. C.A. Haynam and D.H. Levy, J. Phys. Chem. 87 (1983) 2091.
30. C.A. Haynam, L. Young, C. Morter and D.H. Levy, J. Chem. Phys. 81 (1984) 5216.
31. G.G. Asmuth and K.K. Innes, J. Mol. Spectrosc. 103 (1984) 495.
32. G. Gradl, K. Orth and J. Friedrich, Europhys. Lett. 19 (1992) 459.
33. M. Joyeux, B. Prass, C. Von Borczyskowski, J.C. Vial and H.P. Trommsdorff, J. Chem. Phys. 178 (1993) 433.
34. K. Orth, P. Schellenberg, J. Friedrich and W. Hausler, J. Luminescence 56 (1993) 99.
35. K. Orth, P. Schellenberg and J. Friedrich, J. Chem. Phys. 99 (1993) 1.
36. R. Gleiter, E. Heilbronner and V. Hornung, Helv. Chim. Acta 55 (1972) 255.
37. C. Fridh, L. Åsbrink, B.Ö. Johnsson and E. Lindholm, Int. J. Mass Spectrom. Ion Phys. 9 (1972) 485.
38. W. von Niessen, W.P. Kraemer and G.H.F. Diercksen, Chem. Phys. 41 (1979) 113.
39. P. Tomasello, W. Wardermann, W. von Niessen and L.S. Cederbaum, J. Am. Chem. Soc. 112 (1990) 94.
40. H. Agren, O. Vahtras, S. Knuts and P. Jorgensen, Chem. Phys. 181 (1994) 291.
41. L. Nahon, P. Morin, M. Larzilliere and I. Nenner, J. Chem. Phys. 96 (1992) 3628.
42. A.C. Scheiner and H.F. Schaefer III, J. Chem. Phys. 87 (1987) 3539.
43. C.M.L. Rittby and R.J. Bartlett, Theor. Chim. Acta 80 (1991) 469.
44. G.H. Spencer, P.C. Cross and K.B. Wiberg, J. Chem. Phys. 35 (1961) 1939.
45. S. Huzinaga, J. Chem. Phys. 42 (1965) 1293.
46. T.H. Dunning Jr., J. Chem. Phys. 53 (1970) 2823.
47. R. Ahlrichs and P.R. Taylor, J. Chim. Phys. 78 (1981) 315.
48. T.H. Dunning Jr., J. Chem. Phys. 55 (1971) 716.
49. M. Dupuis, D. Spangler and J. Wendoloski, NRCC Software Catalog, Vol. 1, Program No. QG01(GAMESS), 1980.
50. M.F. Guest, J. Kendrick, J.H. van Lenthe, K. Schoeffel and P. Sherwood, GAMESS-UK: User's Guide and Reference Manual, Version 5, December 1995, CFS Ltd, EPSRC Daresbury Laboratory.
51. R.J. Buenker, in: Proceedings of the Workshop on Quantum Chemistry and Molecular Physics, Wollongong, Australia, ed. P.G. Burton (Wollongong Univ. Press 1980).
52. R.J. Buenker, in: Studies in physical and theoretical chemistry, Vol. 21, ed. R.J. Bartlett (Elsevier, Amsterdam, 1982) p. 17.
53. R.J. Buenker and R.A. Phillips, J. Mol. Struct. (Theochem.) 123 (1985) 291.
54. J. Cioslowski, J. Sauer, J. Hetzenegger, T. Karcher and T. Hierstetter, J. Am. Chem. Soc. 115 (1993) 1353.
55. K.B. Wiberg, D. Nakaji and D. Breneman J. Am. Chem. Soc. 111 (1989) 4178.
56. F. Mulder, G. van Dijk and C. Huiszoon, Mol. Phys. 38 (1979) 577.
57. O. Mo, J.L.G. Depaz and M. Yanez, J. Mol. Struct. 150 (1987) 135.
58. E. Clementi, J. Chem. Phys. 46 (1967) 4731.
59. M.H. Palmer, A.J. Gaskell and R.H. Findlay, J. Chem. Soc. Perkin II (1974) 778.
60. M. Oldani and A. Bauder, Chem. Phys. Lett. 108 (1984) 7.
61. R.L. Shoemaker and W.H. Flygare, J. Chem. Phys. 51 (1969) 2988.
62. W.H. Stolze, M. Stolze, D. Hübner and D.H. Sutter, Z. Naturforsch. 37a (1982) 1165.
63. E.A.C. Lucken, Nuclear quadrupole coupling constants (Academic Press, London, 1969) p. 235.
64. W. Werner, H. Dreizler and H.D. Rudolph, Z. Naturforsch. 22a (1967) 531.
65. M.H. Palmer and R.H. Findlay, Tetrahedron Lett. (1974) 253.
66. R.L. Shoemaker and W.H. Flygare, J. Chem. Phys. 51 (1965) 2988.
67. J.H.S. Wang and W.H. Flygare, J. Chem. Phys. 52 (1970) 5636.
68. T.G. Schmalz, C.L. Norris and W.H. Flygare, J. Am. Chem. Soc. 95 (1973) 7961.
69. K.B. Wiberg, D. Nakaji and C.M. Breneman, J. Am. Chem. Soc. 111 (1989) 4178.