Theoretical study on oligoacenes and polycyclic aromatic hydrocarbons using the restricted active space self-consistent field method

Journal of Physical Chemistry A

Volumn 116, Issue 1, 2012, Pages 663-669

  Aiga, Fumihiko ^a  

^a TOSHIBA CORPORATION   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE SPACES; COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELDS; COMPUTATIONAL COSTS; EXPERIMENTAL VALUES; MINIMUM ENERGY POINT; OPTIMIZED GEOMETRIES; PENTACENES; PERYLENES; SELF-CONSISTENT FIELD; SELF-CONSISTENT FIELD METHOD; THEORETICAL STUDY; VIBRATIONAL FREQUENCY ANALYSIS;

ANTHRACENE; AROMATIC COMPOUNDS; CURRENT VOLTAGE CHARACTERISTICS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GEOMETRY; HYDROCARBONS; OPTIMIZATION;

NAPHTHALENE;

EID: 84855855165     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp2092225     Document Type: Article

References (23)

1. Geim, A. K. Science 2009, 324, 1530-1534
2. Mullen, K.; Rabe, J. P. Acc. Chem. Res. 2008, 41, 511-520
3. Wu, J.; Pisula, W.; Mullen, K. Chem. Rev. 2007, 107, 718-747
4. Bettinger, H. F. Pure Appl. Chem. 2010, 82, 905-915
5. Bendikov, M.; Duong, H. M.; Starkey, K.; Houk, K. N.; Carter, E. A.; Wudl, F. J. Am. Chem. Soc. 2004, 126, 7416-7417
6. Jiang, D.; Sumpter, B. G.; Dai, S. J. Chem. Phys. 2007, 126, 134701
7. Jiang, D.; Sumpter, B. G.; Dai, S. J. Chem. Phys. 2007, 127, 124703
8. Hod, O.; Barone, V.; Scuseria, G. E. Phys. Rev. B 2008, 77, 035411
9. Hachmann, J.; Dorando, J. J.; Aviles, M.; Chan, G. K.-L. J. Chem. Phys. 2007, 127, 134309
10. Casanova, D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2009, 11, 9779-9790
11. Kawashima, Y.; Hashimoto, T.; Nakano, H.; Hirao, K. Theor. Chem. Acc. 1998, 102, 49-64
12. Olsen, J.; Roos, B. O.; Jørgensen, P.; Jensen, H. J. A. J. Chem. Phys. 1988, 89, 2185-2192
13. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, Jr., J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Gaussian 03, Revision E.01; Gaussian, Inc.: Wallingford, CT, 2004.
14. Kadantsev, E. S.; Stott, M. J.; Rubio, A. J. Chem. Phys. 2006, 124, 134901
15. Langhoff, S. R. J. Phys. Chem. 1996, 100, 2819-2841
16. Leitner, D. M.; Levine, B.; Quenneville, J.; Martinez, T. J.; Wolynes, P. G. J. Phys. Chem. A 2003, 107, 10706-10716
17. Takatsuka, K.; Fueno, T.; Yamaguchi, K. Theor. Chim. Acta 1978, 48, 175-183
18. Head-Gordon, M. Chem. Phys. Lett. 2003, 372, 508-511
19. Cizek, J.; Paldus, J. J. Chem. Phys. 1970, 53, 821-829
20. Camerman, A.; Trotter, J. Proc. R. Soc. A 1964, 279, 129-146
21. Mitsuhashi, R.; Suzuki, Y.; Yamanari, Y.; Mitamura, H.; Kambe, T.; Ikeda, N.; Okamoto, H.; Fujiwara, A.; Yamaji, M.; Kawasaki, N.; Maniwa, Y.; Kubozono, Y. Nature 2010, 464, 76-79
22. Kosugi, T.; Miyake, T.; Ishibashi, S.; Arita, R.; Aoki, H. J. Phys. Soc. Jpn. 2009, 78, 113704
23. De, A.; Ghosh, R.; Roychowdhury, S.; Roychowdhury, P. Acta Crystallogr., Sect. C: Cryst. Struct. Commun. 1985, 41, 907-909