The first excited singlet state of s-tetrazine: A theoretical analysis of some outstanding questions

Journal of Chemical Physics

Volumn 104, Issue 24, 1996, Pages 9859-9869

  Stanton, John F ^a   Gauss, Jürgen ^b  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001230753     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.471750     Document Type: Article

References (69)

1. A. Hantzsch and M. Lehmann, Berichte 33, 3668 (1900).
2. L. A. Franks, A. J. Merer, and K. K. Innes, J. Mol. Spectrosc. 26, 458 (1968).
3. K. K. Innes, L. A. Franks, A. J. Merer, G. K. Vemulapalli, T. Cassen, and J. Lowry, J. Mol. Spectrosc. 66, 465 (1977).
4. K. K. Innes, D. V. Brumbaugh, and L. A. Franks, Chem. Phys. 59, 439 (1981).
5. D. V. Brumbaugh, C. A. Haynam, and D. H. Levy, J. Mol. Spectrosc. 94, 316 (1982).
6. D. V. Brumbaugh and K. K. Innes, Chem. Phys. 59, 413 (1983).
7. R. E. Smalley, L. Wharton, D. H. Levy, and D. W. Chandler, J. Chem. Phys. 68, 2487 (1978).
8. For an excellent qualitative discussion of these effects and their relevance to molecular structure and chemical reactivity, see: R. G. Pearson Symmetry Rules for Chemical Reactions (Wiley, New York, 1976).
9. K. K. Innes, J. Mol. Spectrosc. 129, 140 (1988).
10. A. C. Scheiner and H. F. Schaefer, J. Chem. Phys. 87, 3539 (1987).
11. M. Schütz, J. Hutter, and H. P. Lüthi, J. Chem. Phys. 103, 7048 (1995).
12. H. J. Monkhorst, Int. J. Quantum Chem. Symp. 11, 421 (1977);
13. D. Mukherjee and P. K. Mukherjee, Proc. Ind. Acad. Sci. 93, 947 (1984);
14. K. Emrich, Nucl. Phys. A 351, 379 (1981);
15. E. Dalgaard and H. J. Monkhorst, Phys. Rev. A 28, 1217 (1983);
16. S. Ghosh and D. Mukherjee, Proc. Ind. Acad. Sci. 93, 947 (1984);
17. J. Geertsen, M. Rittby, and R. J. Bartlett, Chem. Phys. Lett. 164, 57 (1989);
18. H. Koch and P. Jørgensen, J. Chem. Phys. 93, 3333 (1990);
19. J. F. Stanton and R. J. Bartlett, J. Chem. Phys. ibid. 98, 7029 (1993).
20. EOMEE-CCSD is also known as coupled cluster linear response theory and is closely related to the SAC-CI approach of Nakatsuji [H. Nakatsuji, Chem. Phys. Lett. 39, 562 (1978)].
21. G. D. Purvis and R. J. Bartlett, J. Chem. Phys. 76, 1910 (1982).
22. H. Koch, H. J. Aa. Jensen, T. Helgaker, and P. Jørgensen, J. Chem. Phys. 93, 3345 (1990);
23. D. C. Comeau and R. J. Bartlett, Chem. Phys. Lett. 207, 414 (1993);
24. R. J. Rico and M. Head-Gordon, Chem. Phys. Lett. ibid. 213, 224 (1993);
25. R. J. Rico, T. J. Lee, and M. Head-Gordon, Chem. Phys. Lett. ibid. 218, 139 (1994);
26. J. F. Stanton, C.-M. Huang, and P. G. Szalay, J. Chem. Phys. 101, 356 (1994);
27. N. Oliphant and R. J. Bartlett, J. Am. Chem. Soc. 116, 4091 (1994);
28. J. F. Stanton and N. S. Kadagathur, J. Chem. Phys. 102, 1096 (1995);
29. J. F. Stanton and J. Gauss, J. Chem. Phys. ibid. 101, 3001 (1994);
30. J. F. Stanton and J. Gauss Theor. Chim. Acta 91, 267 (1995);
31. J. F. Stanton, J. Gauss, N. Ishikawa and M. Head-Gordon, J. Chem. Phys. 103, 4160 (1995).
32. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987);
33. E. A. Salter, G. W. Trucks, and R. J. Bartlett, J. Chem. Phys. ibid. 90, 1752 (1989);
34. H. Koch, H. J. Aa. Jensen, T. Helgaker, P. Jørgensen, G. E. Scuseria, and H. F. Schaefer, J. Chem. Phys. ibid. 92, 4924 (1990);
35. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. ibid. 95, 2623 (1991) [CCSD];
36. J. F. Stanton, J. Chem. Phys. ibid. 99, 8840 (1993);
37. J. F. Stanton and J. Gauss, J. Chem. Phys. ibid. 100, 4695 (1994).
38. J. F. Stanton, J. Gauss, J. D. Watts, and R. J. Bartlett, J. Chem. Phys. 94, 4334 (1991).
39. L. T. Redmon, G. D. Purvis, and R. J. Bartlett, J. Am. Chem. Soc. 101, 2856 (1979).
40. J. Gauss, J. F. Stanton, and R. J. Bartlett, J. Chem. Phys. 97, 7825 (1992).
41. P. O. Widmark, P.-A. Malmqvist, and B. O. Roos, Theor. Chim. Acta 79, 290 (1990).
42. A. J. Sadlej, Coll. Czech. Chem. Commun. 53, 1995 (1988).
43. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, Int. J. Quantum Chem. Symp. 26, 879 (1992).
44. K. Anderson, P.-A. Malmqvist, B. O. Roos, A. Sadlej, and K. Wolinski, J. Phys. Chem. 94, 5483 (1990);
45. K. Anderson, P.-A. Malmqvist, and B. O. Roos, J. Phys. Chem. ibid. 96, 1218 (1992).
46. -1, which compare favorably to the experimental values of 0.116±0.007, 0.2172±0.0001, and 0.2222±0.0001, respectively.
47. S. F. Mason, J. Chem. Soc. 1959, 1240, 1263, 1269.
48. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1994), Vol. 5, pp. 65-169. The relevant text can be found on pp. 148-149.
49. I. Tamm, J. Phys. USSR 9, 449 (1945);
50. S. M. Dancoff, Phys. Rev. 78, 382 (1950);
51. J. A. Pople, Trans. Farad. Soc. 49, 1375 (1953);
52. J. Del Bene, R. Ditchfield, and J. A. Pople, J. Chem. Phys. 55, 2236 (1971),
53. J. B. Foresman, M. Head-Gordon, J. A. Pople, and M. J. Frisch, J. Phys. Chem. 96, 135 (1992).
54. For reviews of multiconfigurational SCF methods, see: H.-J. Werner (p. 1), R. Shepard (p. 62), and B. O. Roos (p. 399); in Ab Initio Methods in Quantum Chemistry, Part II, edited by K. P. Lawley (Wiley, New York, 1987).
55. The vibrational mode numbering is based on a particular convention used for benzene. See: R. C. Lord, A. L. Marston, and F. A. Miller, Spectrochim. Acta 9, 113 (1967).
56. g frequencies is 1.352, in unusually poor agreement with the value of 1.414 given by the harmonic approximation.
57. For a review, see E. R. Davidson and W. D. Borden, J. Phys. Chem. 87, 4783 (1983).
58. J. F. Stanton and J. Gauss, J. Chem. Phys. 101, 8938 (1994);
59. J. F. Stanton, Chem. Phys. Lett. 237, 20 (1995).
60. For a discussion, see G. Fogarasi and P. Pulay, in Vibrational Spectra and Vibrational Structure, edited by J. Durig (Reidel, Dordrecht, 1983), Vol. 14.
61. K. Gustav and R. Colditz, Int. J. Quantum Chem. 22, 31 (1982).
62. This value is not given explicitly in Ref. 4, but was determined from the quadratic-quartic potential using the tables of Laane [J. Laane, Appl. Spectrosc. 24, 73 (1970)].
63. The lack of Duschinsky mixing can be appreciated by comparing the normal coordinates for both states listed in Table VI.
64. C. F. Jackels and E. R. Davidson, J. Chem. Phys. 65, 2941 (1976)
65. J. F. Stanton and N. S. Kadagathur, Theor. Chim. Acta 376, 469 (1996).
66. The standard convention for the choice of Cartesian axes has been used in this work, namely that the molecule lies in the yz plane, where z is coincident with the imaginary line passing through the carbon and hydrogen atoms.
67. J. Gauss and J. F. Stanton, J. Chem. Phys. 103, 3561 (1995);
68. J. F. Stanton and J. Gauss, J. Chem. Phys. ibid. 103, 8931 (1995).
69. V. A. Job and K. K. Innes, J. Mol. Spectrosc. 71, 299 (1978).