Photoexcited conversion of gauche-1,3-butadiene to bicyclobutane via a conical intersection: Energies and reduced density matrices from the anti-Hermitian contracted Schrdinger equation

Journal of Chemical Physics

Volumn 135, Issue 2, 2011, Pages

  Snyder Jr , James W ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONICAL INTERSECTION; CORRELATION ENERGY; CRITICAL POINTS; DENSITY MATRIX; DIRECT CALCULATION; MANY BODY PERTURBATION THEORY; MULTI REFERENCE; N-REPRESENTABILITY; REACTION PATHWAYS; SCHRDINGER EQUATIONS; SECOND ORDERS; SELF-CONSISTENT FIELD; SINGLE-REFERENCE WAVE FUNCTIONS;

EXCITED STATES; PERTURBATION TECHNIQUES; QUANTUM CHEMISTRY; QUANTUM THEORY;

BUTADIENE;

EID: 79960507425     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3606466     Document Type: Article

References (90)

1. F. Sicilia, L. Blancafort, M. J. Bearpark, and M. A. Robb, J. Phys. Chem. A 111, 2182 (2007). 10.1021/jp067614w (Pubitemid 46543219)
2. B. Dick, Y. Haas, and S. Zilberg, Chem. Phys. 347, 65 (2008). 10.1016/j.chemphys.2007.10.022
3. D. R. Yarkony, Rev. Mod. Phys. 68, 985 (1996). 10.1103/RevModPhys.68.985
4. M. V. Berry and M. Wilkinson, Proc. R. Soc. London 392, 15 (1984). 10.1098/rspa.1984.0022
5. F. Bernardi, M. Olivucci, and M. A. Robb, J. Photochem. Photobiol. A 105, 365 (1997). 10.1016/S1010-6030(96)04573-X
6. I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 115, 673 (1993). 10.1021/ja00055a042
7. P. Celani, S. Ottani, M. Olivucci, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc. 116, 10141 (1994). 10.1021/ja00101a037
8. P. Celani, M. Garavelli, S. Ottani, F. Bernardi, M. A. Robb, and M. Olivucci, J. Am. Chem. Soc. 117, 11584 (1995). 10.1021/ja00151a026
9. I. J. Palmer, I. N. Ragazos, F. Bernardi, M. Olivucci, and M. A. Robb, J Am. Chem. Soc. 116, 2121 (1994). 10.1021/ja00084a058
10. M. Reguero, M. Olivucci, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc. 116, 2103 (1994). 10.1021/ja00084a056
11. S. Wilsey, M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 118, 176 (1996). 10.1021/ja9522802
12. N. Yamamoto, F. Bernardi, A. Bottoni, M. Olivucci, M. A. Robb, and S. Wilsey, J. Am. Chem. Soc. 116, 2064 (1994). 10.1021/ja00084a052
13. S. Wilsey, M. J. Bearpark, F. Bernardi, M. Olivucci, and M. A. Robb, J. Am. Chem. Soc. 118, 4469 (1996). 10.1021/ja953726h (Pubitemid 26167566)
14. M. J. Bearpark, F. Bernardi, S. Clifford, M. Olivucci, M. A. Robb, B. R. Smith, and T. Vreven, J. Am. Chem. Soc. 118, 169 (1996). 10.1021/ja9514555
15. B. Ostojic and W. Domcke, Chem. Phys. 269, 1 (2001). 10.1016/S0301- 0104(01)00373-1 (Pubitemid 32586080)
16. R. P. Krawczyk, K. Malsch, G. Hohlneicher, R. C. Gillen, and W. Domcke, Chem. Phys. Lett. 320, 535 (2000). 10.1016/S0009-2614(00)00248-7
17. M. Boggio-Pasqua, M. J. Bearpark, M. Klene, and M. A. Robb, J. Chem. Phys. 120, 7849 (2004). 10.1063/1.1690756
18. B. G. Levine, J. D. Coe, and T. J. Martinez, J. Phys. Chem. B 112, 405 (2008). 10.1021/jp0761618 (Pubitemid 351184614)
19. B. G. Levine and T. J. Martinez, J. Phys. Chem. A 113, 12815 (2009). 10.1021/jp907111u
20. S. Sakai and T. Yamada, Phys. Chem. Chem. Phys. 10, 3861 (2008). 10.1039/b800375k
21. J. E. Norton and K. N. Houk, Mol. Phys. 104, 993 (2006). 10.1080/00268970500417606
22. V. Bachler, J. Comput. Chem. 25, 343 (2004). 10.1002/jcc.10363
23. W. Fuss, W. E. Schmidt, and S. A. Trushin, Chem. Phys. Lett. 342, 91 (2001). 10.1016/S0009-2614(01)00562-0 (Pubitemid 33642282)
24. S. Sakai, Chem. Phys. Lett. 319, 687 (2000). 10.1016/S0009-2614(00)00167- 6
25. R. Izzo and M. Klessinger, J. Comput. Chem. 21, 52 (2000). 10.1002/(SICI)1096-987X(20000115)21:152::AID-JCC63.0.CO;2-7
26. S. Zilberg and Y. Haas, J. Phys. Chem. A 103, 249 (1999). 10.1021/jp983893e
27. S. Sakai, Chem. Phys. Lett. 287, 263 (1998). 10.1016/S0009-2614(98)00177- 8
28. S. Matsika and D. R. Yarkony, J. Phys. Chem. A 106, 2580 (2002). 10.1021/jp0134897 (Pubitemid 35264191)
29. M. Dallos, H. Lischka, R. Shepard, D. R. Yarkony, and P. G. Szalay, J. Chem. Phys. 120, 7330 (2004). 10.1063/1.1668631
30. S. Matsika and D. R. Yarkony, J. Am. Chem. Soc. 125, 10672 (2003). 10.1021/ja036201v (Pubitemid 37055920)
31. M. Olivucci, I. N. Ragazos, F. Bernardi, and M. A. Robb, J. Am. Chem. Soc. 115, 3710 (1993). 10.1021/ja00062a042
32. J. G. Burr, Chemi- and Bioluminescence (Marcel-Dekker, New York, 1985).
33. A. Toniolo, S. Olsen, L. Manohar, and T. J. Martnez, Faraday Discuss. 127, 149 (2004). 10.1039/b401167h (Pubitemid 39369443)
34. D. A. Mazziotti, J. Phys. Chem. A 112, 13684 (2008). 10.1021/jp807978a
35. S. Sankararaman, Pericyclic Reactions: Reactions, Applications, and Theory (Wiley, New York, 2005).
36. R. Srinivasan, A. Levi, and I. J. Haller, Phys. Chem. 58, 1775 (1965). 10.1021/j100889a522
37. H. M. Frey and I. D.R. Stevens, Trans. Faraday Soc. 61, 90 (1965). 10.1039/tf9656100090
38. E. P. Blanchard, Jr. and A. J. Carncross, J. Am. Chem. Soc. 88, 487 (1966). 10.1021/ja00955a020
39. K. B. Wiberg and J. M. Lavanish, J. Am. Chem. Soc. 88, 5272 (1966). 10.1021/ja00974a044
40. G. L. Closs and P. E. Pfeffer, J. Am. Chem. Soc. 90, 2452 (1968). 10.1021/ja01011a062
41. P. B. Shevlin and M. L. McKee, J. Am. Chem. Soc. 110, 1666 (1988). 10.1021/ja00214a002
42. K. A. Nguyen and M. S. Gordon, J. Am. Chem. Soc. 117, 3835 (1995). 10.1021/ja00118a020
43. A. Kinal and P. Piecuch, J. Phys. Chem. A 111, 734 (2007). 10.1021/jp065721k
44. J. J. Lutz and P. Piecuch, J. Chem. Phys. 128, 154116 (2008). 10.1063/1.2904560 (Pubitemid 351574618)
45. M. Aoyagi, Y. Osamura, and S. Iwata, J. Chem. Phys. 83, 1140 (1985). 10.1063/1.449477
46. T. Montagnese, F. Ogliaro, S. Wilsey, and M. J. Bearpark, J. Phys. Chem. A 112, 13239 (2008). 10.1021/jp803751b
47. A. R. Rossi, Y. Wang, and K. B. Wiberg, J. Phys. Chem. A 113, 1686 (2009). 10.1021/jp807407c
48. H. L. Tao, B. G. Levine, and T. J. Martinez, J. Phys, Chem. A 113, 13656 (2009). 10.1021/jp9063565
49. F. Jensen, Introduction to Computational Chemistry, 2nd ed. (Wiley, New York, 2007).
50. D. A. Mazziotti, in Reduced-Density-Matrix Mechanics: With Application to Many-electron Atoms and Molecules, Advances in Chemical Physics Vol. 134, edited by, D. A. Mazziotti, (Wiley, New York, 2007), Chap. 12.
51. D. A. Mazziotti, Phys. Rev. Lett. 97, 143002 (2006); 10.1103/PhysRevLett. 97.143002 (Pubitemid 44522671)
52. D. A. Mazziotti, Phys. Rev. A. 75, 022505 (2007); 10.1103/PhysRevA.75. 022505
53. D. A. Mazziotti, J. Chem. Phys. 126, 184101 (2007); 10.1063/1.2723115 (Pubitemid 46743601)
54. D. A. Mazziotti, J. Phys. Chem. A 111, 12635 (2007). 10.1021/jp076097u
55. D. A. Mazziotti, Phys. Rev. A 76, 052502 (2007). 10.1103/PhysRevA.76. 052502 (Pubitemid 350085079)
56. J. J. Foley IV, A. E. Rothman, and D. A. Mazziotti, J. Chem. Phys. 130, 184112 (2009). 10.1063/1.3129922
57. G. Gidofalvi and D. A. Mazziotti, Phys. Rev. 80, 022507 (2009). 10.1103/PhysRevA.80.022507
58. A. E. Rothman, J. J. Foley, and D. A. Mazziotti, Phys. Rev. A 80, 052508 (2009). 10.1103/PhysRevA.80.052508
59. L. Greenman and D. A. Mazziotti, J. Phys. Chem. A 114, 583 (2010). 10.1021/jp907890d
60. C. Valdemoro, L. M. Tel, D. R. Alcoba, and E. Pérez-Romero, Theor. Chem. Acc. 118, 503509 (2007); 10.1007/s00214-007-0337-z
61. C. Valdemoro, L. M. Tel, D. R. Alcoba, and E. Pérez-Romero, Int. J. Quantum Chem. 108, 1090 (2008); 10.1002/qua.21576 (Pubitemid 351378791)
62. C. Valdemoro, D. R. Alcoba, L. M. Tel, and E. Pérez-Romero, Int. J. Quantum Chem. 109, 2622 (2009). 10.1002/qua.22042
63. J. W. Snyder, A. E. Rothman, J. J. Foley, and D. A. Mazziotti, J. Chem. Phys. 132, 154109 (2010). 10.1063/1.3394020
64. J. J. Foley, A. E. Rothman, and D. A. Mazziotti, J. Chem. Phys. 134, 034111 (2011). 10.1063/1.3526298
65. T. A. Claxton and B. Beiner, Trans. Faraday Soc. 66, 573 (1970). 10.1039/TF9706602113
66. F. Colmenero, C. Perez del Valle, and C. Valdemoro, Phys. Rev. A 47, 971 (2003); 10.1103/PhysRevA.47.971
67. F. Colmenero and C. Valdemoro, Phys. Rev. A 47, 979 (1993). 10.1103/PhysRevA.47.979
68. H. Nakatsuji and K. Yasuda, Phys. Rev. Lett. 76, 1039 (1996). 10.1103/PhysRevLett.76.1039
69. D. A. Mazziotti, Phys. Rev. A 57, 4219 (1998). 10.1103/PhysRevA.57.4219
70. D. A. Mazziotti, J. Chem. Phys. 116, 1239 (2002). 10.1063/1.1430257 (Pubitemid 34129982)
71. L. Cohen and C. Frishberg, Phys. Rev. A 13, 927 (1976). 10.1103/PhysRevA.13.927
72. H. Nakatsuji, Phys. Rev. A 14, 41 (1976). 10.1103/PhysRevA.14.41
73. J. E. Harriman, Phys. Rev. A 19, 1893 (1979). 10.1103/PhysRevA.19.1893
74. D. A. Mazziotti, Chem. Phys. Lett. 289, 419 (1998); 10.1016/S0009- 2614(98)00470-9
75. D. A. Mazziotti, Int. J. Quantum Chem. 70, 557 (1998); 10.1002/(SICI)1097-461X(1998)70:4/5557::AID-QUA23.0.CO;2-U
76. D. A. Mazziotti, Chem. Phys. Lett. 326, 212 (2000); 10.1016/S0009- 2614(00)00773-9
77. A. E. DePrince and D. A. Mazziotti, J. Chem. Phys. 127, 104104 (2007). 10.1063/1.2768354 (Pubitemid 47416068)
78. K. Hirao, Chem. Phys. Lett. 190, 374 (1992). 10.1016/0009-2614(92)85354-D
79. P. Piecuch and M. Wloch, J. Chem. Phys. 123, 224105 (2005). 10.1063/1.2137318 (Pubitemid 41816305)
80. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, T. L. Windus, M. Dupuis, and J. A. Montgomery, Jr., J. Comput. Chem. 14, 1347 (1993). 10.1002/jcc.540141112
81. R. B. Woodward and R. Hoffmann, The Conservation of Orbital Symmetry (Academic, New York, 1970).
82. Reduced-Density-Matrix Mechanics: With Application to Many-electron Atoms and Molecules, Advances in Chemical Physics Vol. 134, edited by, D. A. Mazziotti, (Wiley, New York, 2007).
83. E. R. Davidson, Reduced Density Matrices in Quantum Chemistry (Academic, New York, 1976).
84. A. J. Coleman and V. I. Yukalov, Reduced Density Matrices: Coulsons Challenge (Springer, New York, 2000).
85. C. Garrod and J. Percus, J. Math. Phys. 5, 1756 (1964). 10.1063/1.1704098
86. D. A. Mazziotti and R. M. Erdahl, Phys. Rev. A 63, 042113 (2001). 10.1103/PhysRevA.63.042113 (Pubitemid 33722204)
87. D. A. Mazziotti, Phys. Rev. Lett. 93, 213001 (2004); 10.1103/PhysRevLett. 93.213001 (Pubitemid 40011376)
88. D. A. Mazziotti, Phys. Rev. A 74, 032501 (2006); 10.1103/PhysRevA.74. 032501 (Pubitemid 44330449)
89. D. A. Mazziotti, Acc. Chem. Res. 39, 207 (2006), and references therein. 10.1021/ar050029d
90. M. Nakata, B. J. Braams, K. Fujisawa, M. Fukuda, J. K. Percus, M. Yamashita, and Z. Zhao, J. Chem. Phys. 128, 164113 (2008). 10.1063/1.2911696 (Pubitemid 351620504)