Ab initio multiple spawning dynamics of excited butadiene: Role of charge transfer

Journal of Physical Chemistry A

Volumn 113, Issue 46, 2009, Pages 12815-12824

  Levine, Benjamin G ^a,b   Martínez, Todd J ^a,c  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

^b UNIVERSITY OF PENNSYLVANIA   (United States)

^c STANFORD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; CARBON-CARBON BOND; CHARGE TRANSFER STATE; COMPLETE ACTIVE SPACE; CONICAL INTERSECTION; COVALENT CHARACTER; LOW-LYING EXCITED STATE; MULTI STATE; NEW MECHANISMS; NON-ADIABATIC; RELATIVE ENERGIES; SECOND ORDERS; STATE OF CHARGE; TWISTING MOTION;

BUTADIENE; CHARGE TRANSFER; ION EXCHANGE; PERTURBATION TECHNIQUES; PHOTOCHEMICAL REACTIONS; QUENCHING;

INTERSECTIONS;

1,3 BUTADIENE; 1,3 BUTADIENE DERIVATIVE; 1,3-BUTADIENE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; PHOTOCHEMISTRY; QUANTUM THEORY; STEREOISOMERISM; TIME;

BUTADIENES; COMPUTER SIMULATION; MODELS, CHEMICAL; PHOTOCHEMISTRY; QUANTUM THEORY; STEREOISOMERISM; TIME FACTORS;

EID: 70449552806     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp907111u     Document Type: Article

References (91)

1. Levine, B. G.; Martinez, T. J. Annu. Rev. Phys. Chem. 2007, 58, 613.
2. Dugave, C.; Demange, L. Chem. Rev. 2003, 103, 2475.
3. van der Horst, M.; Hellingwerf, K. Acc. Chem. Res. 2004, 37, 13.
4. Birge, R.; Gillespie, N.; Izaguirre, E.; Kusnetzow, A.; Lawrence, A.; Singh, D.; Song, Q.; Schmidt, E.; Stuart, J.; Seetharaman, S.; Wise, K. J. Phys. Chem. 1999, 103B, 10746.
5. Martinez, T. J. Acc. Chem. Res. 2006, 39, 119.
6. Lumento, F.; Zanirato, V.; Fusi, S.; Busi, E.; Latterini, L.; Elisei, F.; Sinicropi, A.; Andruniow, T.; Ferre, N.; Basosi, R.; Olivucci, M. Angew. Chem., Int. Ed. 2006, 46, 414.
7. Dou, Y.; Torralva, B. R.; Allen, R. E. J. Phys. Chem. 2003, A107, 8817.
8. Nonnenberg, C.; Grimm, S.; Frank, I. J. Chem. Phys. 2003, 119, 11585.
9. Ito, M.; Ohmine, I. J. Chem. Phys. 1997, 106, 3159.
10. Olivucci, M.; Ragazos, I. N.; Bernardi, F.; Robb, M. A. J. Am. Chem. Soc. 1993, 115, 3710.
11. Celani, P.; Bernardi, F.; Olivucci, M.; Robb, M. A. J. Chem. Phys. 1995, 102, 5733.
12. Strickler, S. J.; Berg, R. A. J. Chem. Phys. 1962, 37, 814.
13. Birks, J. B.; Dyson, D. J. Proc. R. Soc. London 1963, A275, 135.
14. Hausser, K. W.; Kuhn, R.; Kuhn, E. Z. Phys. Chem. 1935, B29, 147.
15. Hudson, B. S.; Kohler, B. Chem. Phys. Lett. 1972, 14, 299.
16. Hudson, B. S.; Kohler, B. J. Chem. Phys. 1973, 59, 4984.
17. Hudson, B. S.; Kohler, B. E.; Schulten, K. Linear Polyene Electronic-Structure and Potential Surfaces. In Excited States; Lim, E. C., Ed.; Academic Press: New York, 1982; Vol.6; p 1.
18. Ikeyama, T.; Azumi, T. J. Chem. Phys. 1982, 76, 5672.
19. Henneker, W. H.; Siebrand, W.; Zgierski, M. Z. J. Chem. Phys. 1983, 79, 2495.
20. Hudson, B. S.; Kohler, B. Annu. Rev. Phys. Chem. 1974, 25, 437.
21. Christensen, R. L.; Kohler, B. E. Photochem. Photobiol. 1973, 18, 293.
22. Christensen, R. L.; Kohler, B. E. J. Phys. Chem. 1976, 80, 2197.
23. D'Amico, K. L.; Manos, C.; Christensen, R. L. J. Am. Chem. Soc. 1980, 102, 1777.
24. Schulten, K.; Karplus, M. Chem. Phys. Lett. 1972, 14, 305.
25. Gavin, R. M. J.; Risemberg, S.; Rice, S. A. J. Chem. Phys. 1973, 58, 3160.
26. Zerbetto, F.; Zgierski, M. Z. J. Chem. Phys. 1990, 93, 1235.
27. Leopold, D. G.; Pendley, R. D.; Roebber, J. L.; Hemley, R. J.; Vaida, V. J. Chem. Phys. 1984, 81, 4218.
28. Vaida, V. Acc. Chem. Res. 1986, 19, 114.
29. Sension, R. J.; Hudson, B. S. J. Chem. Phys. 1988, 90, 1377.
30. Quenneville, J.; Ben-Nun, M.; Martinez, T. J. J. Photochem. Photobiol, A 2001, 144, 229.
31. Quenneville, J.; Martínez, T. J. J. Phys. Chem. 2003, 107A, 829.
32. Ben-Nun, M.; Martinez, T. J. Chem. Phys. 2000, 259, 237.
33. Ben-Nun, M.; Martínez, T. J. Chem. Phys. Lett. 1998, 298, 57.
34. Ben-Nun, M.; Martinez, T. J. Adv. Chem. Phys. 2002, 121, 439.
35. Barbatti, M.; Granucci, G.; Persico, M.; Lischka, H. Chem. Phys. Lett. 2004, 401, 276.
36. Barbatti, M.; Ruckenbauer, M.; Lischka, H. J. Chem. Phys. 2005, 122, 174307.
37. Ben-Nun, M.; Quenneville, J.; Martinez, T. J. J. Phys. Chem. 2000, 104A, 5161.
38. Graham, R. L.; Freed, K. F. J. Chem. Phys. 1992, 96, 1304.
39. Serrano-Andres, L.; Merchan, M.; Nebot-Gil, I.; Lindh, R.; Roos, B. O. J. Chem. Phys. 1993, 98, 3151.
40. Cave, R. J.; Davidson, E. R. Chem. Phys. Lett. 1988, 148, 190.
41. Cave, R. J.; Davidson, E. R. J. Phys. Chem. 1988, 92, 614.
42. Serrano-Andres, L.; Roos, B. O.; Merchan, M. Theor. Chim. Acta 1994, 87, 387.
43. Dallos, M.; Lischka, H. Theor. Chim. Acc. 2004, 112, 16.
44. Chadwick, R. R.; Gerrity, D. P.; Hudson, B. S. Chem. Phys. Lett. 1985, 115, 24.
45. Chadwick, R. R.; Strahan, G. D.; Zgierski, M. Z.; Hudson, B. S. J. Chem. Phys. 1991, 95, 7204.
46. Vaida, V.; Turner, R. E.; Casey, J. L.; Colson, S. D. Chem. Phys. Lett. 1978, 54, 25.
47. Doering, J. P.; McDiarmid, R. J. Chem. Phys. 1980, 73, 3617.
48. Rothberg, L. J.; Gerrity, D. P.; Vaida, V. J. Chem. Phys. 1980, 73, 5508.
49. Doering, J. P.; McDiarmid, R. J. Chem. Phys. 1981, 75, 2477.
50. McDiarmid, R.; Doering, J. P. Chem. Phys. Lett. 1982, 88, 602.
51. Buma, W. J.; Kohler, B. E.; Song, K. J. Chem. Phys. 1991, 94, 6367.
52. Petek, H.; Bell, A. J.; Christensen, R. L.; Yoshihara, K. J. Chem. Phys. 1992, 96, 2412.
53. Fuss, W.; Schikarski, T.; Schmid, W. E.; Trushin, S. A.; Hering, P.; Kompa, L. J. Chem. Phys. 1997, 106, 2205.
54. Krawczyk, R. P.; Viel, A.; Manthe, U.; Domcke, W. J. Chem. Phys. 2003, 119, 1397.
55. Myers, A. B.; Pranata, K. S. J. Phys. Chem. 1989, 93, 5079.
56. Amstrup, B.; Langkilde, F. W.; Bajdor, K.; Wilbrandt, R. J. Phys. Chem. 1992, 96, 4794.
57. Westerfield, C.; Myers, A. B. Chem. Phys. Lett. 1993, 202, 409.
58. Trulson, M. O.; Mathies, R. A. J. Phys. Chem. 1990, 94, 5741.
59. Assenmacher, F.; Gutmann, M.; Hohlneicher, G.; Stert, V.; Radloff, W. Phys. Chem. Chem. Phys. 2001, 3, 2981.
60. Fuss, W.; Schmid, W. E.; Trushin, S. A. Chem. Phys. Lett. 2001, 342, 91.
61. Warshel, A.; Karplus, M. Chem. Phys. Lett. 1972, 17, 7.
62. Warshel, A.; Karplus, M. J. Am. Chem. Soc. 1972, 94, 5612.
63. Krawczyk, R. P.; Maisch, K.; Hohlneicher, G.; Gillen, R. C.; Domcke, W. Chem. Phys. Lett. 2000, 320, 535.
64. Woywod, C.; Livingood, W. C.; Frederick, J. H. J. Chem. Phys. 2000, 112, 613.
65. Woywod, C.; Livingood, W. C.; Frederick, J. H. J. Chem. Phys. 2000, 112, 626.
66. Woywod, C.; Livingood, W. C.; Frederick, J. H. J. Chem. Phys. 2001, 114, 1631.
67. Woywod, C.; Livingood, W. C.; Frederick, J. H. J. Chem. Phys. 2001, 114, 1645.
68. Granville, M. F.; Kohler, B. E.; Snow, J. B. J. Chem. Phys. 1981, 75, 3765.
69. Bruckmann, P.; Salem, L. J. Am. Chem. Soc. 1976, 98, 5037.
70. Ohmine, I. J. Chem. Phys. 1985, 83, 2348.
71. Aoyagi, M.; Osamura, Y. J. Am. Chem. Soc. 1989, 111, 470.
72. Liu, R. S. H. Acc. Chem. Res. 2001, 34, 555.
73. Ruiz, D. S.; Cembran, A.; Garavelli, M.; Olivucci, M.; Fuss, W. Photochem. Photobiol. 2002, 76, 622.
74. Garavelli, M.; Bernardi, F.; Olivucci, M.; Bearpark, M. J.; Klein, S.; Robb, M. A. J. Phys. Chem. 2001, 105A, 11496.
75. Roos, B. O. Adv. Chem. Phys. 1987, 69, 399.
76. Roos, B. O. Acc. Chem. Res. 1999, 32, 137.
77. Finley, J.; Malmqvist, P.-A.; Roos, B. O.; Serrano-Andres, L. Chem. Phys. Lett. 1998, 288, 299.
78. Werner, H.-J. Mol. Phys. 1996, 89, 645.
79. Werner, H.-J.; Knowles, P. J. J. Chem. Phys. 1985, 82, 5053.
80. Celani, P.; Werner, H.-J. J. Chem. Phys. 2000, 112, 5546.
81. Knowles, P. J.; Werner, H.-J. Theor. Chim. Acta 1992, 84, 95.
82. Knowles, P. J.; Werner, H.-J. Chem. Phys. Lett. 1985, 115, 259.
83. Levine, B. G.; Coe, J. D.; Martinez, T. J. J. Phys. Chem. 2008, 112B, 405.
84. Ben-Nun, M.; Martinez, T. J. J. Chem. Phys. 1998, 108, 7244.
85. Levine, B. G.; Coe, J. D.; Virshup, A.; Martinez, T. J. Chem. Phys. 2008, 347, 3.
86. Hack, M. D.; Wensmann, A. M.; Truhlar, D. G.; Ben-Nun, M.; Martínez, T. J. J. Chem. Phys. 2001, 115, 1172.
87. JAGUAR, version 6.1; Schrodinger, LLC: New York, 2005.
88. Martínez, T. J.; Ben-Nun, M.; Ashkenazi, G. J. Chem. Phys. 1996, 104, 2847.
89. Coe, J. D.; Martinez, T. J. Mol. Phys. 2008, 106, 537.
90. Coe, J. D.; Martinez, T. J. J. Phys. Chem. 2006, 110A, 618.
91. Davidson, E. R. In The World of Quantum Chemistry; Daudel, R., Pullman, B., Eds.; Reider: Dordrecht, The Netherlands, 1974; p 17.