The radical character of the acenes: A density matrix renormalization group study

Journal of Chemical Physics

Volumn 127, Issue 13, 2007, Pages

  Hachmann, Johannes ^a   Dorando, Jonathan J ^a   Aviĺs, Michael ^a   Chan, Garnet Kin Lic ^a  

^a Department of Obstetrics Gynecology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; ELECTRONS; GROUND STATE; NAPHTHALENE; WAVE FUNCTIONS;

AB INITIO DENSITY MATRIX RENORMALIZATION GROUP ALGORITHM; ACTIVE SPACE CALCULATIONS; DENSITY MATRIX RENORMALIZATION; DODECACENE; VALENCE SPACE;

POLYCYCLIC AROMATIC HYDROCARBONS;

EID: 35148825478     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2768362     Document Type: Article

References (84)

1. E. Clar, Polycyclic Hydrocarbons (Academic, London, 1964).
2. R. G. Havey, Polycyclic Aromatic Hydrocarbons (Wiley-VCH, New York, 1997).
3. Y. Geerts, G. Klärner, and K. Müllen, in Electronic Materials: The Oligomer Approach, edited by, K. Müllen, and, G. Wagner, (Wiley-VCH, Weinheim, 1998), p. 48.
4. C. D. Dimitrakopoulos and P. R. L. Malenfant, Adv. Mater. (Weinheim, Ger.) 14, 99 (2002).
5. C. Reese, M. Roberts, M. Ling, and Z. Bao, Mater. Today 7, 20 (2004).
6. M. Bendikov, F. Wudl, and D. F. Perepichka, Chem. Rev. (Washington, D.C.) 104, 4891 (2004).
7. H. Angliker, E. Rommel, and J. Wirz, Chem. Phys. Lett. 87, 208 (1982).
8. M. Kertesz and R. Hoffmann, Solid State Commun. 47, 97 (1983).
9. S. Kivelson and O. L. Chapman, Phys. Rev. B 28, 7236 (1983).
10. K. B. Wiberg, J. Org. Chem. 62, 5720 (1997).
11. K. N. Houk, P. S. Lee, and M. Nendel, J. Org. Chem. 66, 5517 (2001).
12. M. Bendikov, H. M. Duong, K. Starkey, K. N. Houk, E. A. Carter, and F. Wudl, J. Am. Chem. Soc. 0002-7863 126, 7416 (2004); M. Bendikov, H. M. Duong, K. Starkey, K. N. Houk, E. A. Carter, and F. Wudl, J. Am. Chem. Soc. 126, 10493 (2004).
13. M. Bendikov, H. M. Duong, K. Starkey, K. N. Houk, E. A. Carter, and F. Wudl, J. Am. Chem. Soc. 0002-7863 126, 7416 (2004); M. Bendikov, H. M. Duong, K. Starkey, K. N. Houk, E. A. Carter, and F. Wudl, J. Am. Chem. Soc. 126, 10493 (2004).
14. R. Mondal, B. K. Shah, and D. C. Neckers, J. Am. Chem. Soc. 128, 9612 (2006).
15. A. R. Reddy and M. Bendikov, Chem. Commun. 1179 (2006).
16. T. Bally and W. T. Borden, Rev. Comput. Chem. 13, 1 (1999).
17. J. F. Stanton and J. Gauss, Adv. Chem. Phys. 125, 101 (2003).
18. L. V. Slipchenko and A. I. Krylov, J. Chem. Phys. 117, 4694 (2002).
19. L. Salem and C. Rowland, Angew. Chem., Int. Ed. 11, 92 (1972).
20. W. T. Borden and E. R. Davidson, J. Am. Chem. Soc. 99, 4587 (1977).
21. W. T. Borden, Diradicals (Wiley, New York, 1982).
22. A. Rajca, Chem. Rev. (Washington, D.C.) 94, 871 (1994).
23. Y. Jung and M. Head-Gordon, ChemPhysChem 4, 522 (2003).
24. A. I. Krylov, J. Phys. Chem. A 109, 10638 (2005).
25. B. O. Roos, Adv. Chem. Phys. 69, 399 (1987).
26. Y. Kawashima, T. Hashimoto, H. Nakano, and K. Hirao, Theor. Chem. Acc. 102, 49 (1999).
27. S. R. White, Phys. Rev. Lett. 69, 2863 (1992).
28. S. R. White, Phys. Rev. B 48, 10345 (1993).
29. S. R. White and R. L. Martin, J. Chem. Phys. 110, 4127 (1999).
30. C. Raghu, Y. Anusooya Pati, and S. Ramasesha, Phys. Rev. B 65, 155204 (2002).
31. C. Raghu, Y. Anusooya Pati, and S. Ramasesha, Phys. Rev. B 66, 035116 (2002).
32. J. Hachmann, W. Cardoen, and G. K.-L. Chan, J. Chem. Phys. 125, 144101 (2006).
33. G. K.-L. Chan and M. Head-Gordon, J. Chem. Phys. 116, 4462 (2002).
34. G. K.-L. Chan, J. Chem. Phys. 120, 3172 (2004).
35. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
36. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
37. W. J. Hehre, R. F. Stewart, and J. A. Pople, J. Chem. Phys. 51, 2657 (1969).
38. T. H. Dunning, Jr., J. Chem. Phys. 53, 2823 (1970).
39. T. H. Dunning, Jr. and P. J. Hay, in Methods of Electronic Structure Theory, edited by H. F. Schaefer III (Plenum, New York, 1977), Vol. 2.
40. M. J. Frisch, G. W. Trucks, and H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
41. J. B. Birks, Photophysics of Aromatic Molecules (Wiley, London, 1970).
42. J. Schiedt and R. Weinkauf, Chem. Phys. Lett. 266, 201 (1997).
43. N. Sabbatini, M. T. Indelli, M. T. Gandolfi, and V. Balzani, J. Phys. Chem. 86, 3585 (1982).
44. J. Burgos, M. Pope, Ch. E. Swenberg, and R. R. Alfano, Phys. Status Solidi B 83, 249 (1977).
45. MOLPRO, a package of ab initio programs designed by H.-J. Werner and P. J. Knowles, version 2002.6, R. D. Amos, A. Bernhardsson, A. Berning
46. K. Andersson, P.-Å. Malmqvist, and B. O. Roos, J. Chem. Phys. 96, 1218 (1992).
47. K. Hirao, Chem. Phys. Lett., 190, 374 (1992).
48. R. Pariser and R. G. Parr, J. Chem. Phys. 0021-9606 21, 466 (1953); R. Pariser and R. G. Parr, J. Chem. Phys. 21, 767 (1953).
49. R. Pariser and R. G. Parr, J. Chem. Phys. 0021-9606 21, 466 (1953); R. Pariser and R. G. Parr, J. Chem. Phys. 21, 767 (1953).
50. J. A. Pople, Trans. Faraday Soc. 49, 1375 (1953).
51. D. Döhnert and J. Kouteck, J. Am. Chem. Soc. 102, 1789 (1980).
52. K. Takatsuka, T. Fueno, and K. Yamaguchi, Theor. Chim. Acta 48, 175 (1978).
53. K. Takatsuka and T. Fueno, J. Chem. Phys. 69, 661 (1978).
54. R. C. Bochicchio, J. Mol. Struct.: THEOCHEM 429, 229 (1998).
55. V. N. Staroverov and E. R. Davidson, J. Am. Chem. Soc. 122, 186 (2000).
56. V. N. Staroverov and E. R. Davidson, Chem. Phys. Lett. 330, 161 (2000).
57. M. Head-Gordon, Chem. Phys. Lett. 372, 508 (2003).
58. R. C. Bochicchio, A. Torre, and L. Lain, Chem. Phys. Lett. 380, 486 (2003).
59. M. Head-Gordon, Chem. Phys. Lett. 380, 488 (2003).
60. G. Fano, F. Ortolani, and L. Ziosi, J. Chem. Phys. 108, 9246 (1998).
61. A. D. Dutoi, Y. Jung, and M. Head-Gordon, J. Phys. Chem. A 108, 10270 (2004).
62. D. Cooper, Valence Bond Theory (Elsevier, Amsterdam, 2002).
63. W. A. Goddard III and L. B. Harding, Annu. Rev. Phys. Chem. 29, 363 (1978).
64. J. Gerratt, D. L. Cooper, P. B. Karadakov, and M. Raimondi, Chem. Soc. Rev. 26, 87 (1997).
65. S. Shaik and P. C. Hiberty, Rev. Comput. Chem. 20, 1 (2004).
66. M. A. Garcia-Bach, A. Pearanda, and D. J. Klein, Phys. Rev. B 45, 10891 (1992).
67. Y. Gao, C.-G. Liu, and Y.-S. Jiang, J. Phys. Chem. A 106, 2592 (2002).
68. K. Schulten and M. Karplus, Chem. Phys. Lett. 14, 305 (1972).
69. T. H. Dunning, R. P. Hosteny, and I. Shavitt, J. Am. Chem. Soc. 95, 5067 (1973).
70. I. Ohmine, M. Karplus, and K. Schulten, J. Chem. Phys. 68, 2298 (1978).
71. B. S. Hudson, B. E. Kohler, and K. Schulten, in Excited States, edited by E. C. Lim (Academic, New York, 1982), Vol. 6, p. 1.
72. M. Said, D. Maynau, and J. P. Malrieu, J. Am. Chem. Soc. 106, 580 (1984).
73. W. Wu, D. Danovich, A. Shurki, and S. Shaik, J. Phys. Chem. A 104, 874 (2000).
74. T. Wang and A. I. Krylov, J. Chem. Phys. 123, 104304 (2005).
75. K. Hirao, H. Nakano, K. Nakayama, and M. Dupuis, J. Chem. Phys. 105, 9227 (1996).
76. T. Thorsteinsson, D. L. Cooper, J. Gerratt, P. B. Karadakov, and M. Raimondi, Theor. Chim. Acta 93, 343 (1996).
77. T. Thorsteinsson, D. L. Cooper, J. Gerratt, and M. Raimondi, in Quantum Systems in Chemistry and Physics: Trends in Methods and Applications: A New Approach to Valence Bond Calculations: CASVB, edited by, R. McWeeny, J. Maruani, Y. G. Smeyers, and, S. Wilson, (Kluwer, Dordrecht, 1997).
78. D. L. Cooper, T. Thorsteinsson, and J. Gerratt, Adv. Quantum Chem. 32, 51 (1998).
79. T. Thorsteinsson and D. L. Cooper, in Quantum Systems in Chemistry and Physics: Basic Problems and Models Systems: An Overview of the CASVB Approach to Modern Valence Bond Calculations, edited by, A. Hernández-Laguna, J. Maruani, R. McWeeny, and, S. Wilson, (Kluwer, Dordrecht, 2000), Vol. 1, p. 303.
80. J. Hubbard, Proc. R. Soc. London, Ser. A 276, 238 (1963).
81. E. H. Lieb and F. Y. Wu, Phys. Rev. Lett. 20, 1445 (1968).
82. K. Ohno, Theor. Chim. Acta 2, 219 (1964).
83. G. Klopman, J. Am. Chem. Soc. 86, 4550 (1964).
84. See EPAPS Document No. E-JCPSA6-127-309732 for further details of the calculations, energies, optimized geometries for all calculated oligoacenes at UB3LYP6-31G (d) level, the data for Fig., and complete Ref.. This document can be reached via a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html).