Excitation energy calculation of conjugated hydrocarbons: A new Pariser-Parr-Pople model parameterization approaching CASPT2 accuracy

Journal of Chemical Physics

Volumn 134, Issue 2, 2011, Pages

  Zhang, Dawei ^a   Qu, Zexing ^a   Liu, Chungen ^a   Jiang, Yuansheng ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CONFIGURATION INTERACTION SINGLES; CONJUGATED MOLECULES; ENERGY CALCULATION; LOW-LYING EXCITED STATE; MATHEMATICAL FUNCTIONS; PARISER-PARR-POPLE MODEL; SINGLET-TRIPLET ENERGY GAP; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VALENCE EXCITATIONS;

DENSITY FUNCTIONAL THEORY; ETHYLENE; EXCITATION ENERGY; HYDROCARBONS; INTERNET PROTOCOLS; ORGANIC POLYMERS;

EXCITED STATES;

EID: 78751470193     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3526066     Document Type: Article

References (79)

1. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 466 (1953).
2. R. Pariser and R. G. Parr, J. Chem. Phys. 21, 767 (1953).
3. J. A. Pople, Trans. Faraday Soc. 49, 1375 (1953).
4. J. Linderberg and Y. Öhrn, J. Chem. Phys. 49, 716 (1968).
5. K. Schulten, I. Ohmine, and M. Karplus, J. Chem. Phys. 64, 4422 (1976).
6. S. Ramasesha and P. K. Das, Chem. Phys. 145, 343 (1990).
7. S. R. White and R. M. Noack, Phys. Rev. Lett. 68, 3487 (1992).
8. U. Schollwöck, Rev. Mod. Phys. 77, 259 (2005), and references therein.
9. D. Ghosh, J. Hachmann, T. Yanai, and G. K.-L. Chan, J. Chem. Phys. 128, 144117 (2008).
10. J. J. Dorando, J. Hachmann, and G. K.-L. Chan, J. Chem. Phys. 130, 184111 (2009).
11. S. Ramasesha and K. Tandon, in Lecture Notes in Physics: Density-Matrix Renormalization: Symmetrized DMRG method for conjugated polymers, edited by I. Peschel, X. Wang, M. Kaulke, and K. Hallberg (Springer, Berlin, 1999), Vol. 528, p. 247.
12. Z. Shuai, J. L. Brédas, A. Saxena, and A. R. Bishop, J. Chem. Phys. 109, 2549 (1998).
13. Y. Anusooya, S. K. Pati, and S. Ramasesha, J. Chem. Phys. 106, 10230 (1997).
14. D. Yaron, E. E. Moore, Z. Shuai, and J. L. Brédas, J. Chem. Phys. 108, 7451 (1998).
15. G. Fano, F. Ortolani, and L. Ziosi, J. Chem. Phys. 108, 9246 (1998).
16. H. B.Ma, C. G. Liu, and Y. S. Jiang, J. Chem. Phys. 120, 9316 (2004).
17. Y. Gao, C. G. Liu, and Y. S. Jiang, J. Phys. Chem. A 106, 2592 (2002).
18. Z. X. Qu, D. W. Zhang, C. G. Liu, and Y. S. Jiang, J. Phys. Chem. A 113, 7909 (2009).
19. A. Warshel and M. Karplus, J. Am. Chem. Soc. 94, 5612 (1972).
20. K. Ohno, Theor. Chim. Acta 2, 219 (1964).
21. N. Mataga and K. Nishimoto, Z. Phys. Chem., Neue Folge 13, 140 (1957).
22. A. Toniolo, A. L. Thompson, and T. J. Martínez, Chem. Phys. 304, 133 (2004).
23. M. Barbatti, G. Granucci, M. Persico, and H. Lischka, Chem. Phys. Lett. 401, 276 (2005).
24. MOLPRO, a package of ab initio programs designed by H. -J. Werner and P. J. Knowles, version 2006. 1, R. D. Amos, A. Bernhardsson, A. Berning, et al.
25. M. J. Frisch, G.W. Trucks, H. B. Schlegel, et al., GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
26. J. Paldus, M. Takahashi, and R. W. H. Cho, Phys. Rev. B 30, 4267 (1984).
27. H. B.Ma, C. G. Liu, and Y. S. Jiang, J. Chem. Phys. 123, 084303 (2005).
28. J. M. Robertson and H. M. M. Shearer, Nature (London) 177, 885 (1956).
29. Y. Takeuchi and R. Pepinsky, Science 124, 126 (1956).
30. A. W. Hanson, Acta Crystallogr. 19, 19 (1965).
31. S. Grimme, Chem. Phys. Lett. 201, 67 (1993).
32. P. M. Kozlowski, G. Rauhut, and P. Pulay, J. Chem. Phys. 103, 5650 (1995).
33. A. Murakami, T. Kobayashi, A. Goldberg, and S. Nakamura, J. Chem. Phys. 120, 1245 (2004).
34. S. Huber, G. Grassi, and A. Bauder, Mol. Phys. 103, 1395 (2005), and references therein.
35. J. M. L. Martin, J. El-Yazal, and J.-P. François, J. Phys. Chem. 100, 15358 (1996).
36. H. J. Tobler, A. Bauder, and Hs. H. Günthard, J. Mol. Spectrosc. 18, 239 (1965).
37. A. G. Anderson and B. M. Steckler, J. Am. Chem. Soc. 81, 4941 (1959).
38. See supplementary material at http://dx.doi.org/10.1063/1.3526066 for CASPT2 results of ethylene for the evaluation of the PPP parameters and optimized geometries of molecules mentioned in this work.
39. P. Tavan and K. Schulten, J. Chem. Phys. 85, 6602 (1986).
40. C. M. Marian and N. Gilka, J. Chem. Theory Comput. 4, 1501 (2008), and references therein.
41. R. L. Christensen, M. G. I. Galinato, E. F. Chu, J. N. Howard, R. D. Broene, and H. A. Frank, J. Phys. Chem. A 112, 12629 (2008).
42. C.-P. Hsu, S. Hirata, and M. Head-Gordon, J. Phys. Chem. A 105, 451 (2001).
43. L. Serrano-Andrés, M. Merchán, I. Nebot-Gil, R. Lindh, and B. O. Roos, J. Chem. Phys. 98, 3151 (1993).
44. L. Serrano-Andrés, R. Lindh, B. O. Roos, and M. Merchán, J. Phys. Chem. 97, 9360 (1993).
45. K. Nakayama, H. Nakano, and K. Hirao, Int. J. Quantum Chem. 66, 157 (1998).
46. W. Wu, D. Danovich, A. Shurki, and S. Shaik, J. Chem. Phys. A 104, 8744 (2000).
47. J. P. Doering and R. McDiarmid, J. Chem. Phys. 73, 3617 (1980).
48. J. P. Doering and R. McDiarmid, J. Chem. Phys. 75, 2477 (1981).
49. R. M. Gavin, S. Risemberg, and S. A. Rice, J. Chem. Phys. 58, 3160 (1973).
50. R. M. Gavin and S. A. Rice, J. Chem. Phys. 60, 3231 (1974).
51. T. Fujii, A. Kamata, M. Shimizu, Y. Adachi, and S. Maeda, Chem. Phys. Lett. 115, 369 (1985).
52. L. A. Heimbrook, B. E. Kohler, and I. J. Levy, J. Chem. Phys. 81, 1592 (1984).
53. D. G. Leopold, R. D. Pendley, J. L. Roebber, R. J. Hemley, and V. J. Vaida, J. Chem. Phys. 81, 4218 (1984).
54. 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.
55. K. L. D'Amico, C. Manos, and R. L. Christensen, J. Am. Chem. Soc. 102, 1777 (1980).
56. M. Oumi, D. Maurice, T. J. Lee, and M. Head-Gordon, Chem. Phys. Lett. 279, 151 (1997).
57. E. N. Lassettre, A. Skerbele, M. A. Dillon, and K. J. Ross, J. Chem. Phys. 48, 5066 (1968).
58. J. P. Doering, J. Chem. Phys. 51, 2866 (1969).
59. N. Nakashima, M. Sumitani, I. Ohmine, and K. Yoshihara, J. Chem. Phys. 72, 2226 (1980).
60. N. Nakashima, H. Inoue, M. Sumitani, and K. Yoshihara, J. Chem. Phys. 73, 5976 (1980).
61. M. Craig and R. S. Berry, J. Am. Chem. Soc. 89, 2801 (1967).
62. J. M. O. Matos, B. O. Roos, and P.-Å. Malmqvist, J. Chem. Phys. 86, 1458 (1987).
63. B. O. Roos, K. Andersson, and M. P. Fülscher, Chem. Phys. Lett. 192, 5 (1992).
64. J. Lorentzon, P.-A. Malmqvist, M. Fülscher, and B. O. Roos, Theor. Chim. Acta 91, 91 (1995).
65. K. Hirao, H. Nakano, and T. Hashimoto, Chem. Phys. Lett. 235, 430 (1995).
66. T. Hashimoto, H. Nakano, and K. Hirao, J. Chem. Phys. 104, 6244 (1996), and references therein.
67. H. H. Heinze, A. Görling, and N. Rösch, J. Chem. Phys. 113, 2088 (2000).
68. Y. Li, J. Wan, and X. Xu, J. Comput. Chem. 28, 1658 (2007).
69. A. Hiraya and K. Shobatake, J. Chem. Phys. 94, 7700 (1991).
70. P. G. Wilkinson, Can. J. Phys. 34, 596 (1956).
71. P. Tavan and K. Schulten, J. Chem. Phys. 70, 5414 (1979).
72. M. Kasha, Discuss. Faraday Soc. 9, 14 (1950).
73. M. Beer and H. C. Longuet-Higgins, J. Chem. Phys. 23, 1390 (1955).
74. R. Pariser, J. Chem. Phys. 25, 1112 (1956).
75. A. A. Lamola, W. G. Herkstroeter, J. C. Dalton, and G. S. Hammond, J. Chem. Phys. 42, 1715 (1965).
76. 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).
77. M. Wanko, M. Garavelli, F. Bernardi, T. A. Niehaus, T. Frauenheim, and M. Elstner, J. Chem. Phys. 120, 1674 (2004).
78. A. Hinchliffe and H. J. Soscún, Chem. Phys. Lett. 412, 365 (2005).
79. P. Foggi, F. V. R. Neuwahl, L. Moroni, and P. R. Salvi, J. Phys. Chem. A 107, 1689 (2003).