Chemically intuitive indices for charge-transfer excitation based on SAC-CI and TD-DFT calculations

Journal of Computational Chemistry

Volumn 34, Issue 29, 2013, Pages 2498-2501

  Ehara, Masahiro ^a,b   Fukuda, Ryoichi ^a,b   Adamo, Carlo ^c,d   Ciofini, Ilaria ^c,d  

^a INSTITUTE FOR MOLECULAR SCIENCE   (Japan)

^b KYOTO UNIVERSITY   (Japan)

^c PSL RESEARCH UNIVERSITY   (France)

^d INSTITUT UNIVERSITAIRE DE FRANCE   (France)

Author keywords

charge transfer; electron correlation; electron density; excited states; solvent effect

Indexed keywords

CHARGE-TRANSFER EXCITATIONS; CLUSTER-CONFIGURATION INTERACTION; DESIGN AND DEVELOPMENT; MATERIALS CHEMISTRY; MOLECULAR MATERIALS; SOLVENT EFFECTS; STATE-SPECIFIC APPROACHES; TD-DFT CALCULATIONS;

CARRIER CONCENTRATION; DENSITY FUNCTIONAL THEORY; DESIGN FOR TESTABILITY; ELECTRON CORRELATIONS; EXCITED STATES; SOLVENTS;

CHARGE TRANSFER;

POLYMER; POLYPHENYLENE SULFIDE;

ALGORITHM; ARTICLE; CHARGE-TRANSFER; CHEMISTRY; ELECTRON CORRELATION; ELECTRON DENSITY; EXCITED STATES; QUANTUM THEORY; SOLVENT EFFECT;

CHARGE-TRANSFER; ELECTRON CORRELATION; ELECTRON DENSITY; EXCITED STATES; SOLVENT EFFECT;

ALGORITHMS; POLYMERS; QUANTUM THEORY;

EID: 84884906276     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23423     Document Type: Article

References (24)

1. T. Le Bahers, C. Adamo, I. Ciofini, J. Chem. Theory Comput. 2011, 7, 2498.
2. (a), H. Nakatsuji, Chem. Phys. Lett. 1978, 59, 362
3. (b), H. Nakatsuji, Chem. Phys. Lett. 1979, 67, 329.
4. R. Fukuda, H. Nakatsuji, J. Chem. Phys. 2008, 128, 094105.
5. (a), H. Nakatsuji, J. Hasegawa, K. Ohkawa, Chem. Phys. Lett. 1998, 296, 499
6. (b), M. Ehara, J. Hasegawa, H. Nakatsuji, In Theory and Applications of Computational Chemistry: The First 40 Years, A Volume of Technical and Historical Perspectives;, C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Eds.; Elsevier: Oxford, 2005, pp. 1099-1141.
7. Y. Tawada, T. Tsuneda, S. Yanagisawa, T. Yanai, K. Hirao, J. Chem. Phys. 2004, 120, 8425.
8. (a), M. J. G. Peach, P. Benfield, T. Helgaker, D. J. Tozer, J. Chem. Phys. 2008, 128, 044118
9. (b), A. Dreuw, M. Head-Gordon, J. Am. Chem. Soc. 2004, 126, 4007
10. (c), D. Jacquemin, E. A. Perpéte, G. E. Scuseria, I. Ciofini, C. Adamo, J. Chem. Theory Comput. 2008, 4, 123.
11. D. Jacquemin, T. L. Bahers, C. Adamo, I. Ciofini, Phys. Chem. Chem. Phys 2012, 14, 5383.
12. J. Tomasi, B. Mennucci, R. Cammi, Chem. Rev. 2005, 105, 2999.
13. (a), R. Cammi, S. Corni, B. Mennucci, J. Tomasi, J. Chem. Phys. 2005, 122, 104513
14. (b), S. Corni, R. Cammi, B. Mennucci, J. Tomasi, J. Chem. Phys. 2005, 123, 134512.
15. R. W. H. Berry, P. Brocklehurst, A. Burawoy, Tetrahedron 1960, 10, 109.
16. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
17. V. Barone, C. Adamo, J. Chem. Phys. 1999, 1999, 6158.
18. H. Iikura, T. Tsuneda, T. Yanai, K. Hirao, J. Chem. Phys. 2001, 115, 3540.
19. R. Krishnan, J. S. Binkley, J. A. Pople, J. Chem. Phys. 1980, 72, 650.
20. (a), T. Le Bahers, T. Pauporté, G. Scalmani, C. Adamo, I. Ciofini, Phys. Chem. Chem. Phys. 2010, 11, 1276
21. (b), J. Warnan, L. Favereau, Y. Pellegrin, E. Blart, D. Jacquemin, F. Odobel, J. Photochem. Photobiol. A 2011, 226, 9.
22. R. Cammi, R. Fukuda, M. Ehara, H. Nakatsuji, J. Chem. Phys. 2010, 133, 024104.
23. R. Fukuda, M. Ehara, H. Nakatsuji, R. Cammi, J. Chem. Phys. 2011, 134, 104109.
24. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, D. J. Fox, Gaussian 09, Rev. B.01.; Gaussian Inc.: Wallingford, CT, 2010.