Electron propagator calculations on C60 and C70 photoelectron spectra

Journal of Chemical Physics

Volumn 129, Issue 10, 2008, Pages

  Zakrzewski, V G ^a   Dolgounitcheva, O ^a   Ortiz, J V ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

FORECASTING;

BASIS SETS; C70 FULLERENES; ELECTRON PROPAGATORS; PHOTOELECTRON SPECTRUM;

CORRELATION METHODS;

EID: 51749083456     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2976789     Document Type: Article

References (67)

1. H. W. Kroto, J. R. Heath, S. C. O'Brien, R. F. Curl, and R. E. Smalley, Nature (London) 0028-0836 10.1038/318162a0 318, 162 (1985).
2. W. Krätschmer, L. D. Lamb, K. Fostiropoulos, and D. R. Huffman, Nature (London) 0028-0836 10.1038/347354a0 347, 354 (1990).
3. K. Fostiropoulos, Int. J. Mod. Phys. B 0217-9792 10.1142/ S0217979292001857 6, 3791 (1992).
4. R. Taylor, J. P. Hare, A. Abdul-Sada, and H. W. Kroto, J. Chem. Soc., Chem. Commun. 1990, 1423. 0022-4936
5. J. P. Hare, H. W. Kroto, and R. Taylor, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)85072-5 177, 394 (1991).
6. K. -Y. Law, Chem. Rev. (Washington, D.C.) 0009-2665 10.1021/cr00017a020 93, 449 (1993).
7. L. J. Segura, N. Martín, and D. M. Guldi, Chem. Soc. Rev. 0306-0012 10.1039/b402417f 34, 31 (2005).
8. M. El-Khouly, Y. Araki, O. Ito, A. Gadde, A. I. McCarty, P. A. Karr, M. E. Zandler, and F. D'Souza, Phys. Chem. Chem. Phys. 1463-9076 10.1039/b507673k 7, 3163 (2005).
9. R. Gómez, J. L. Segura, and N. Martín, Org. Lett. 1523-7060 10.1021/ol047451z 7, 717 (2005).
10. J. Xue, S. Uchida, B. P. Rand, and S. R. Forrest, Appl. Phys. Lett. 0003-6951 10.1063/1.1829776 85, 5757 (2004).
11. J. Xue, B. P. Rand, S. Uchida, and S. R. Forrest, J. Appl. Phys. 0021-8979 10.1063/1.2142073 98, 124903 (2005).
12. A. K. Pandey and J. M. Nunzi, Appl. Phys. Lett. 0003-6951 10.1063/1.2396927 89, 213506 (2006).
13. M. U. Winters, E. Dahlstedt, H. E. Blades, C. J. Wilson, M. J. Frampton, H. L. Anderson, and B. Albinsson, J. Am. Chem. Soc. 0002-7863 10.1021/ja067447d 129, 4291 (2007).
14. J. H. Na, M. Kitamura, and Y. Arakawa, Appl. Phys. Lett. 0003-6951 10.1063/1.2807843 91, 193501 (2007).
15. S. -S. Sun and C. E. Bonner, Synth. Met. 0379-6779 10.1016/j.synthmet. 2005.07.013 154, 65 (2005).
16. B. Kraabel, J. C. Hummelen, D. Vacar, D. Moses, N. S. Sariciftci, A. J. Heeger, and F. Wudl, J. Chem. Phys. 0021-9606 10.1063/1.471154 104, 4267 (1996).
17. G. Yu, J. Gao, J. C. Hummelen, F. Wudl, and A. J. Heeger, Science 0036-8075 10.1126/science.270.5243.1789 270, 1789 (1995).
18. S. -S. Sun, Mater. Sci. Eng., B 0921-5107 10.1016/j.mseb.2004.05.052 116, 251 (2005).
19. D. L. Lichtenberger, M. Jatcko, K. W. Nebesny, C. D. Ray, D. R. Huffman, and L. D. Lamb, Mater. Res. Soc. Symp. Proc. 206 673 (1991).
20. D. L. Lichtenberger, K. W. Nebesny, C. D. Ray, D. R. Huffman, and L. D. Lamb, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)90155-3 176, 203 (1991).
21. D. L. Lichtenberger, M. E. Rempe, and S. B. Gogosha, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)80027-9 198, 454 (1992).
22. G. E. Scuseria, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)85148-P 180, 451 (1991).
23. R. K. Yoo, B. Ruscic, and J. Berkowitz, J. Chem. Phys. 0021-9606 10.1063/1.462112 96, 911 (1992).
24. J. de Vries, H. Steger, B. Kamke, C. Menzel, B. Weisser, W. Kamke, and I. V. Hertel, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)90001-4 188, 159 (1992).
25. I. V. Hertel, H. Steger, J. de Vries, B. Weisser, W. C. Menzel, B. Kamke, and W. Kamke, Phys. Rev. Lett. 0031-9007 10.1103/PhysRevLett.68.784 68, 784 (1992).
26. O. V. Boltalina, I. N. Ioffe, L. N. Sidorov, G. Seifert, and K. Vietze, J. Am. Chem. Soc. 0002-7863 10.1021/ja000734b 122, 9745 (2000).
27. T. Liebsch, O. Plotzke, R. Hentges, A. Hempelmann, U. Hergenhahn, F. Heiser, J. Viefhaus, U. Becker, and Y. Xu, J. Electron Spectrosc. Relat. Phenom. 0368-2048 10.1016/0368-2048(96)02885-X 79, 419 (1996).
28. M. D. Newton and R. E. Stanton, J. Am. Chem. Soc. 0002-7863 10.1021/ja00269a068 108, 2469 (1986).
29. R. C. Haddon, L. E. Brus, and K. Raghavachari, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(86)87079-8 125, 459 (1986).
30. P. D. Hale, J. Am. Chem. Soc. 0002-7863 10.1021/ja00279a094 108, 6087 (1986).
31. D. S. Marynick and S. Estreicher, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(86)80630-3 132, 383 (1986).
32. H. P. Lüthi and J. Almlöf, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(87)85171-0 135, 357 (1987).
33. A. Rośn and B. Wästberg, J. Am. Chem. Soc. 0002-7863 10.1021/ja00234a024 110, 8701 (1988).
34. A. Rośn and B. Wästberg, J. Chem. Phys. 0021-9606 10.1063/1.455947 90, 2525 (1989).
35. D. Bakowies and W. Thiel, J. Am. Chem. Soc. 0002-7863 10.1021/ja00010a012 113, 3704 (1991).
36. G. E. Scuseria, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(91)90231-W 176, 423 (1991).
37. J. W. Mintmire, B. I. Dunlap, D. W. Brenner, R. C. Mowrey, and C. T. White, Phys. Rev. B 0163-1829 10.1103/PhysRevB.43.14281 43, 14281 (1991).
38. E. Roduner and I. D. Reid, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)00443-9 223, 149 (1994).
39. W. Andreoni, Annu. Rev. Phys. Chem. 0066-426X 10.1146/annurev.physchem. 49.1.405 49, 405 (1998).
40. M. K. Shukla and J. Leszczynski, Chem. Phys. Lett. 0009-2614 10.1016/j.cplett.2006.06.108 428, 317 (2006).
41. B. I. Dunlap, D. W. Brenner, J. W. Mintmire, R. C. Mowrey, and C. T. White, J. Phys. Chem. 0022-3654 10.1021/j100175a058 95, 8737 (1991).
42. A. H. H. Chang, W. C. Ermler, and R. M. Pitzer, J. Phys. Chem. 0022-3654 10.1021/j100176a047 95, 9288 (1991).
43. R. D. Bendale, J. F. Stanton, and M. C. Zerner, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(92)86084-U 194, 467 (1992).
44. M. C. Böhm, J. Schulte, and S. Philipp, Chem. Phys. Lett. 0009-2614 10.1016/0009-2614(94)00729-2 226, 381 (1994).
45. D. Danovich, THEOCHEM 401, 235 (1997).
46. D. Danovich and S. Shaik, Abstr. Pap.-Am. Chem. Soc. 210, 35 1995.
47. Y. Takahata, T. Hara, S. Narita, and T. Shibuya, THEOCHEM 0166-1280 10.1016/S0166-1280(97)00376-X 431, 219 (1998).
48. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry, 2nd ed. (Wiley, Hoboken, 2004).
49. P. Jørgensen and J. Simons, Second Quantization-Based Methods in Quantum Chemistry (Academic, New York, 1981).
50. Y. Öhrn and G. Born, Adv. Quantum Chem. 0065-3276 10.1016/S0065-3276(08)60291-9 13, 1 (1981).
51. W. von Niessen, J. Schirmer, and L. S. Cederbaum, Comput. Phys. Rep. 0167-7977 10.1016/0167-7977(84)90002-9 1, 57 (1984).
52. J. V. Ortiz, Adv. Quantum Chem. 0065-3276 10.1016/S0065-3276(08)60454-2 35, 33 (1999).
53. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Am. Chem. Soc. 0002-7863 10.1021/ja0507721 127, 8240 (2005).
54. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Phys. Chem. A 1089-5639 10.1021/jp0538060 109, 11596 (2005).
55. L. S. Cederbaum, J. Phys. B 8, 290 (1975). 0022-3700
56. J. Schirmer, L. S. Cederbaum, and O. Walter, Phys. Rev. A 1050-2947 10.1103/PhysRevA.28.1237 28, 1237 (1983).
57. J. Schirmer and G. Angonoa, J. Chem. Phys. 0021-9606 10.1063/1.457081 91, 1754 (1989).
58. J. V. Ortiz, J. Chem. Phys. 0021-9606 10.1063/1.475463 108, 1008 (1998).
59. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.03, Gaussian, Inc., Wallingford, CT, 2004.
60. A. D. Becke, Phys. Rev. A 1050-2947 10.1103/PhysRevA.38.3098 38, 3098 (1988); C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
61. V. G. Zakrzewski and W. von Niessen, J. Comput. Chem. 0192-8651 10.1002/jcc.540140105 14, 13 (1993).
62. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560520806 S28, 23 (1994).
63. V. G. Zakrzewski and J. V. Ortiz, Int. J. Quantum Chem. 0020-7608 10.1002/qua.560530602 53, 583 (1995).
64. V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz, Int. J. Quantum Chem. 79, 831 (1999). 0020-7608
65. V. G. Zakrzewski, O. Dolgounitcheva, and J. V. Ortiz, Int. J. Quantum Chem. 0020-7608 10.1002/1097-461X(2000)80:4/5<836::AID-QUA32>3.0.CO;2-O 80, 836 (2000).
66. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 0021-9606 10.1063/1.438955 72, 650 (1980); M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 0021-9606 10.1063/1.447079 80, 3265 (1984).
67. O. Dolgounitcheva, V. G. Zakrzewski, and J. V. Ortiz, J. Chem. Phys. 0021-9606 10.1063/1.1328393 114, 130 (2001).