Strong correlation in acene sheets from the active-space variational two-electron reduced density matrix method: Effects of symmetry and size

Journal of Physical Chemistry A

Volumn 115, Issue 22, 2011, Pages 5632-5640

  Pelzer, Kenley ^a   Greenman, Loren ^a,b   Gidofalvi, Gergely ^c   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

^c GONZAGA UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ALTERNATIVE METHODS; CARBON ATOMS; COMBUSTION CHEMISTRY; CONFIGURATION STATE FUNCTIONS; CORRELATION ENERGY; CUMULANTS; DENSITY MATRIX RENORMALIZATION GROUP; FROBENIUS NORM; LINEAR GEOMETRY; MOLECULAR SIZE; NEUMANN ENTROPY; NONLINEAR GEOMETRY; ORBITALS; ORGANIC MOLECULES; POLYAROMATIC HYDROCARBONS; POLYRADICALS; REDUCED-DENSITY MATRIX; STRONG CORRELATION; STRONG ELECTRON CORRELATIONS; WAVE FUNCTION METHOD; WAVE-FUNCTION EXPANSION;

ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; ELECTRONS; GEOMETRY; HYDROCARBONS; MATRIX ALGEBRA; STATISTICAL MECHANICS; TWO DIMENSIONAL; WAVE FUNCTIONS;

CORRELATION METHODS;

POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON; OXIDATION REDUCTION REACTION; QUANTUM THEORY;

ELECTRONS; MODELS, MOLECULAR; OXIDATION-REDUCTION; POLYCYCLIC HYDROCARBONS, AROMATIC; QUANTUM THEORY;

EID: 79958159874     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2017192     Document Type: Article

References (64)

1. Moret, S.; Conte, L. S. J. Chromatogr. A 2000, 882, 245-253.
2. Gray, N.; Kozlowski, L. Ann. Oncol. 2003, 14, 353-357.
3. Indarto, A. Env. Eng. Sci. 2009, 26, 1685-1692.
4. Tielens, A. G. G.M. Annu. Rev. Astron. Astrophys. 2008, 46, 289-337.
5. Geerts, Y.; Klärner, G.; Müllen, K. In Electronic Materials: The Oligomer Approach; Müllen, K., Klärner, G., Eds.; Wiley-VCH: Weinheim, Germany, 1998; p 48.
6. Geim, A. K.; Novoselov, K. S. Nat. Mater. 2007, 6, 183.
7. Hachmann, J.; Dorando, J.; Aviles, M.; Chan, G. K.-L. J. Chem. Phys. 2007, 127, 134309.
8. Gidofalvi, G.; Mazziotti, D. A. Phys. Rev. A 2008, 129, 134108.
9. Bendikov, M.; Duong, H. M.; Starkey, K.; Houk, K. N.; Carter, E. A.; Wudl, F. J. Am. Chem. Soc. 2004, 126, 7416.
10. dos Santos, M. C. Phys. Rev. B 2006, 74, 045426.
11. Qu,Z.;Zhang,D.; Liu,C.; Jiang,Y. J. Phys.Chem.A2009, 113, 7909.
12. Hajgato, B.; Szieberth, D.; Geerlings, P.; Proft, F. D.; Deleuze, M. S. J. Chem. Phys. 2009, 131, 224321.
13. Ess, D. H.; Johnson, E. R.; Hu, X.; Yang, W. J. Phys. Chem. A 2011, 115, 76.
14. Jensen, F. Introduction to Computational Chemistry, 2nd ed.; Wiley & Sons: West Sussex, U.K., 2007.
15. Roos, B. O.; Taylor, P. R.; Siegbahn, P. E. M. Chem. Phys. 1980, 48, 157-173.
16. Reduced-Density-Matrix Mechanics with Application to Many- Electron Atoms and Molecules. In Advances in Chemical Physics; Mazziotti, D. A., Ed.; Wiley: New York, 2007; Vol. 134.
17. Coleman, A. J.; Yukalov, V. I. Reduced Density Matrices: Coulson's Challenge; Springer: New York, 2002.
18. Mihailovic, M. V.; Rosina, M. Nucl. Phys. A 1975, 237, 221.
19. Garrod,C.;Mihailovic,V.;Rosina,M. J. Math. Phys. 1975, 10, 1975.
20. Erdahl, R. M. Rep. Math. Phys. 1979, 15, 147.
21. Erdahl, R. M.; Jin, B. Y. On calculating approximate and exact density matrices. In Many-Electron Densities and Reduced Density Matrices; Cioslowski, J., Ed.; Kluwer,: Boston, 2000; pp 57-84.
22. Mazziotti, D. A.; Erdahl, R. M. Phys. Rev. A 2001, 63, 042113.
23. Nakata, M.; Nakatsuji, H.; Ehara, M.; Fukuda, M.; Nakata, K.; Fujisawa, K. J. Chem. Phys. 2001, 114, 8282.
24. Mazziotti, D. A. Phys. Rev. A 2002, 65, 062511.
25. Zhao, Z.; Braams, B. J.; Fukuda, H.; Overton, M. L.; Percus, J. K. J. Chem. Phys. 2004, 120, 2095.
26. Mazziotti, D. A. Phys. Rev. Lett. 2004, 93, 213001.
27. Gidofalvi, G.; Mazziotti, D. A. J. Chem. Phys. 2005, 122, 194104.
28. Cances, E.; Stoltz,G.; Lewin,M. J.Chem. Phys. 2006, 125, 064101.
29. Mazziotti, D. A. Phys. Rev. A 2006, 74, 032501.
30. Gidofalvi, G.; Mazziotti, D. A. Phys. Rev. A 2006, 74, 012501.
31. Mazziotti, D. A. Acc. Chem. Res. 2006, 39, 207-215.
32. Mazziotti, D. A. In Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules; Mazziotti, D. A., Ed.; Wiley: New York, 2007; Vol. 134, p 21.
33. Erdahl, R. M. In Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules; Mazziotti, D. A., Ed.; Wiley: New York, 2007; Vol. 134, p 61.
34. Braams, B. J.; Percus, J. E.; Zhao, Z. In Reduced-Density-Matrix Mechanics: With Application to Many-Electron Atoms and Molecules; Mazziotti, D. A., Ed.; Wiley: New York, 2007; Vol. 134, p 93.
35. Fukuda, M.; Nakata, M.; Yamashita, M. In Reduced-Density- Matrix Mechanics: With Application to Many-Electron Atoms and Molecules; Mazziotti, D. A., Ed.; Wiley: New York, 2007; Vol. 134, p 103.
36. Juhász, T.; Shenvi, N.; Mazziotti, D. A. Chem. Phys. Lett. 2007, 445, 79.
37. Nakata, M.; Braams, B. J.; Fujisawa, K.; Fukuda, M.; Percus, J. K.; Yamashita, M.; Zhao, Z. J. Chem. Phys. 2008, 128, 164113.
38. Rothman, A. E.; Mazziotti, D. A. Phys. Rev. A 2008, 78, 032510.
39. Kamarchik, E.; Mazziotti, D. A. Phys. Rev. A 2007, 75, 013203.
40. Verstichel, B.; van Aggelen, H.; Van Neck, D.; Ayers, P. W.; Bultinck, P. Phys. Rev. A 2009, 80, 032508.
41. van Aggelen, H.; Verstichel, B.; Bultinck, P.; Van Neck, D.; Ayers, P. W.; Cooper, D. L. J. Chem. Phys. 2010, 132, 114112.
42. Nakata, M.; Yasuda, K. Phys. Rev. A 2009, 80, 5.
43. Greenman, L.; Mazziotti, D. A. J. Chem. Phys. 2009, 130, 184101.
44. Sinitskiy, A.; Greenman, L.; Mazziotti, D. A. J. Chem. Phys. 2010, 133, 014104.
45. Greenman, L.; Mazz-iotti, D. A. J. Chem. Phys. 2010, 133, 164110.
46. Shenvi, N.; Izmaylov, A. F. Phys. Rev. Lett. 2010, 105, 213003.
47. Coleman, A. J. Rev. Mod. Phys. 1963, 35, 668.
48. Garrod, C.; Percus, J. J. Math. Phys. 1964, 5, 1756.
49. Erdahl, R. M. Int. J. Quantum Chem. 1978, 13, 697.
50. Harriman, J. E. Phys. Rev. A 1978, 17, 1257.
51. Hallberg, K. A. Adv. Phys. 2006, 44, 477.
52. Huang, Z.; Kais, S. Chem. Phys. Lett. 2005, 413, 1.
53. Juhasz, T.; Mazziotti, D. A. J. Chem. Phys. 2006, 125, 174105.
54. Mazziotti, D. A. Chem. Phys. Lett. 1998, 289, 419.
55. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347-1363.
56. Brogli, F.; Heilbronner, E. Theor. Chim. Acta. 1972, 26, 289.
57. Coulson, C. A.; Rushbrooke, G. S. Proc. Cambridge Philos. Soc. 1940, 36, 193.
58. Rieger, R.; Müllen, K. J. Phys. Org. Chem. 2010, 23, 315.
59. Clar, E. The Aromatic Sextet; Wiley: London, 1972.
60. Maksic, Z. B.; Baric, D.; Müller, T. J. Phys. Chem. A 2006, 110, 10135.
61. Maksic, Z. B.; Baric, D.; Müller, T. J. Phys. Chem. A 2009, 113, 1151.
62. Stein, S. E.; Brown, R. L. J. Am. Chem. Soc. 1987, 109, 3721.
63. Nakada, K.; Fujita, M.; Dresselhaus, G.; Dresselhaus, M. S. Phys. Rev. B 1996, 54, 17954.
64. Yan, X.; Cui, X.; Li, B.; Li, L. Nano Lett. 2010, 10, 1869.