On apparent quantized transition-state thresholds in the photofragmentation of acetaldehyde

Journal of Chemical Physics

Volumn 112, Issue 13, 2000, Pages 5585-5592

  King, Rollin A ^a   Allen, Wesley D ^a   Schaefer III, Henry F ^a  

^a UNIVERSITY OF GEORGIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000443697     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481598     Document Type: Article

References (75)

1. G.-H. Leu, C.-L. Huang, S.-H. Lee, Y.-C. Lee, and I.-C. Chen, J. Chem. Phys. 109, 9340 (1998).
2. E. R. Lovejoy, S. K. Kim, and C. B. Moore, Science 256, 1541 (1992).
3. R. A. Marcus, Science 256, 1523 (1992).
4. S. K. Kim, E. R. Lovejoy, and C. B. Moore, J. Chem. Phys. 102, 3202 (1995).
5. J. D. Gezelter and W. H. Miller, J. Chem. Phys. 104, 3546 (1996).
6. R. A. King, W. D. Allen, B. Ma, and H. F. Schaet'er, Faraday Discuss. Chem. Soc. 110, 23 (1998).
7. W. D. Allen, R. A. King, H. F. Schaefer, K. Sorge, and W. H. Miller (unpublished).
8. Q. Cui and K. Morokuma, J. Chem. Phys. 107, 4951 (1997).
9. T. Kono, M. Takayanagi, and I. Hanazaki, J. Phys. Chem. 97, 12793 (1993).
10. A. C. Terentis, M. Stone, and S. H. Kable, J. Phys. Chem. 98, 10802 (1994).
11. S.-H. Lee and I.-C. Chen, J. Chem. Phys. 105, 4597 (1996).
12. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
13. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory, 1st ed. (McGraw-Hill, New York, 1989).
14. P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864 (1964).
15. W. Kohn and L. J. Sham, Phys. Rev. A 140, 1133 (1965).
16. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford U. P., New York, 1989).
17. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
18. R. J. Bartlett and G. D. Purvis, Int. J. Quantum Chem. 14, 561 (1978).
19. J. Čížek, Adv. Chem. Phys. 14, 35 (1969).
20. J. Paldus, in New Horizons of Quantum Chemistry: Proceedings of the Fourth International Congress of Quantum Chemistry (Reidel, Dordrecht, 1983), pp. 31-60.
21. R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1981).
22. J. D. Goddard, N. C. Handy, and H. F. Schaefer, J. Chem. Phys. 71, 1525 (1979).
23. R. J. Bartlett, C. E. Dykstra, and J. Paldus, "Coupled-cluster methods for molecular calculations," in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules, edited by C. E. Dykstra (Reidel, Dordrecht, 1984), pp. 127-159.
24. G. E. Scuseria, A. C. Scheiner, T. J. Lee, J. E. Rice, and H. F. Schaefer, J. Chem. Phys. 86, 2881 (1987).
25. A. C. Scheiner, G. E. Scuseria, J. E. Rice, T. J. Lee, and H. F. Schaefer, J. Chem. Phys. 87, 5361 (1987).
26. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
27. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
28. S. Huzinaga, J. Chem. Phys. 42, 1293 (1965).
29. T. H. Dunning, J. Chem. Phys. 53, 2823 (1970).
30. T. H. Dunning, J. Chem. Phys. 55, 716 (1971).
31. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
32. R. Krishnan, J. Binkley, R. Seeger, and J. Pople, J. Chem. Phys. 72, 650 (1980).
33. T. Clark, J. Chandrasekhar, and P. Schleyer, J. Comput. Chem. 4, 294 (1983).
34. J. A. Pople and R. K. Nesbet, J. Chem. Phys. 22, 571 (1954).
35. K. Raghavachari, G. W. Trucks, J. A. Pople, and M. Head-Gordon, Chem. Phys. Lett. 157, 479 (1989).
36. R. J. Bartlett, J. D. Watts, S. A. Kucharski, and J. Noga, Chem. Phys. Lett. 165, 513 (1990), erratum: 167, 609 (1990).
37. J. Noga and R. J. Bartlett, J. Chem. Phys. 86, 7041 (1987), erratum: 89, 3401 (1988).
38. G. E. Scuseria and H. F. Schaefer, Chem. Phys. Lett. 152, 382 (1988).
39. C. L. Janssen, E. T. Seidl, G. E. Scuseria, T. P. Hamilton, Y. Yamaguchi, R. B. Remington, Y. Xie, G. Vacek, C. D. Sherrill, T. D. Crawford, J. T. Fermann, W. D. Allen, B. R. Brooks, G. B. Fitzgerald, D. J. Fox, J. F. Gaw, N. C. Handy, W. D. Laidig, T. J. Lee, R. M. Pitzer, J. E. Rice, P. Saxe, A. C. Scheiner, and H. F. Schaefer, PSI 2.0.8, PSITECH, Inc., Watkinsville, GA 30677, U. S. A., 1995. This program is generally available without charge.
40. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, ACES II, 1993. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
41. J. F. Stanton, J. Gauss, J. D. Watts, W. J. Lauderdale, and R. J. Bartlett, ACES II, 1993. The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen, and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
42. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, GAUSSIAN 94, Revision C.3 (Gaussian, Inc., Pittsburgh, PA, 1995).
43. A. K. Wilson, T. v. Mourik, and T. H. Dunning, J. Mol. Struct. 388, 339 (1996).
44. A. G. Császár, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 108, 9751 (1998).
45. D. Feller, J. Chem. Phys. 96, 6104 (1992).
46. D. Feller, J. Chem. Phys. 98, 7059 (1993).
47. T. Helgaker, W. Klopper, H. Koch, and J. Noga, J. Chem. Phys. 106, 9639 (1997).
48. W. Kutzelnigg and J. D. Morgan, J. Chem. Phys. 96, 4484 (1992).
49. W. Kutzelnigg and J. D. Morgan, J. Chem. Phys. 97, 8821 (1992).
50. J. R. Thomas, B. J. DeLeeuw, G. Vacek, T. D. Crawford, Y. Yamaguchi, and H. F. Schaefer, J. Chem. Phys. 99, 403 (1993).
51. A. Halkier, P. Jørgensen, J. Gauss, and T. Helgaker, Chem. Phys. Lett. 274, 235 (1997).
52. V. Špirko and W. P. Kraemer, J. Mol. Spectrosc. 147, 541 (1991).
53. G. Herzberg, Molecular Spectra and Molecular Structure. III. Electronic Spectra and Electronic Structure of Polyatomic Molecules, 2nd ed. (Krieger, New York, 1966).
54. J. W. C. Johns, S. H. Priddle, and D. A. Ramsay, Discuss. Faraday Soc. 35, 90 (1963).
55. J. M. Brown and D. A. Ramsay, Can. J. Phys. 53, 2232 (1975).
56. E. Hirota, J. Mol. Struct. 146, 237 (1986).
57. 3, respectively.
58. A. L. L. East, C. S. Johnson, and W. D. Allen, J. Chem. Phys. 98, 1299 (1993).
59. H. J. Werner, C. Bauer, P. Rosmus, H. M. Keller, M. Stumpf, and R. Schinke, J. Chem. Phys. 102, 3593 (1995).
60. L. Serrano-Andrés, N. Forsberg, and P.-Å. Malmqvist, J. Chem. Phys. 108, 7202 (1998).
61. K. K. Murray, T. M. Miller, D. G. Leopold, and W. C. Lineberger, J. Chem. Phys. 84, 2520 (1986).
62. A. D. Sappey and D. R. Crosley, J. Chem. Phys. 93, 7601 (1990).
63. J. D. Tobiason, J. R. Dunlop, and E. A. Rohlfing, J. Chem. Phys. 103, 1448 (1995).
64. D. A. Clabo, W. D. Allen, R. B. Remington, Y. Yamaguchi, and H. F. Schaefer, Chem. Phys. 123, 187 (1988).
65. J. S. Yadav and J. D. Goddard, Int. J. Quantum Chem. 29, 519 (1986).
66. J. S. Yadav and J. D. Goddard, J. Chem. Phys. 84, 2682 (1986).
67. J. D. Goddard, J. Mol. Spectrosc. 149, 39 (1987).
68. The 3-21G UHF structures are conformationally similar to the TZ2Pf RCCSD structures reported here, the agreement between corresponding interfragment angles generally being within a few degrees. Key differences displayed by the 3-21G UHF parameters are a C-O distance in the equilibrium structure 0.07 Å too long, a C-C length in the transition state increased by 0.10 Å, and a HCO wagging angle in the transition state 12° too small.
69. S. J. Klippenstein, A. L. L. East, and W. D. Allen, J. Chem. Phys. 105, 118 (1996).
70. A. L. L. East and W. D. Allen, J. Chem. Phys. 99, 4638 (1993).
71. W. D. Allen, A. L. L. East, and A. G. Császár, in Structures and Conformations of Non-Rigid Molecules, edited by J. Laane, M. Dakkouri, B. van der Vecken, and H. Oberhammer (Kluwer, Dordrecht, 1993), p. 343.
72. B. D. Wladkowski, W. D. Allen, and J. I. Brauman, J. Phys. Chem. 98, 13532 (1994).
73. N. L. Allinger, J. T. Fermann, W. D. Allen, and H. F. Schaefer, J. Chem. Phys. 106, 5143 (1997).
74. H. Liu, E. C. Lim, C. Muñoz-Caro, A. Niño, R. H. Judge, and D. C. Moule, J. Chem. Phys. 105, 2547 (1996).
75. O. K. Abou-Zied and J. D. McDonald, J. Chem. Phys. 109, 1293 (1998).