On the electron correlation effects on electronic and vibrational hyperpolarizability of merocyanine dyes

Journal of Chemical Physics

Volumn 129, Issue 13, 2008, Pages

  Zaleśny, Robert ^a   Papadopoulos, Manthos G ^a   Bartkowiak, Wojciech ^b   Kaczmarek, Anna ^c  

^a INSTITUTE OF BIOLOGY   (Greece)

^b WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^c NICOLAUS COPERNICUS UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION DETECTORS; ELECTRON CORRELATIONS; ELECTRON DENSITY MEASUREMENT; ELECTRONIC STRUCTURE; OPTICAL CORRELATION; PERTURBATION TECHNIQUES; TENSORS;

AB-INITIO METHODS; CORRELATION EFFECTS; COUPLED-CLUSTER METHOD; ELECTRON-CORRELATION EFFECTS; FIRST ORDERS; HYPER-POLARIZABILITY; MANY-BODY PERTURBATION THEORY; MEROCYANINE DYES; NON-LINEAR OPTICAL RESPONSE; VIBRATIONAL CONTRIBUTIONS;

CORRELATION METHODS;

EID: 53449094549     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2985736     Document Type: Article

References (41)

1. F. Sim, S. Chin, M. Dupuis, and J. E. Rice, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100108a010 97, 1158 (1993).
2. M. Pecul, F. Pawowski, P. Jørgensen, A. Köhn, and C. Hättig, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.2173253 124, 114101 (2006).
3. R. Zaleśny, W. Bartkowiak, P. Toman, and J. Leszczynski, Chem. Phys. CMPHC2 0301-0104 10.1016/j.chemphys.2007.06.031 337, 77 (2007).
4. B. M. Pierce, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457132 91, 791 (1989).
5. A. J. Sadlej, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(77) 85304-9 47, 50 (1977).
6. T. Pluta and A. J. Sadlej, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1328398 114, 136 (2001).
7. Z. Benkova, A. J. Sadlej, R. E. Oakes, and S. J. Bell, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.20149 26, 145 (2005).
8. D. M. Bishop and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.460917 95, 2646 (1991).
9. D. M. Bishop and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463806 97, 5255 (1992).
10. D. M. Bishop, J. M. Luis, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.476461 108, 10013 (1998).
11. J. M. Luis, M. Duran, B. Champagne, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1290022 113, 5203 (2000).
12. B. Champagne, T. Legrand, E. A. Perp̀te, O. Quinet, and J. M. Andŕ, Collect. Czech. Chem. Commun. CCCCAK 0010-0765 10.1135/cccc19981295 63, 1295 (1998).
13. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1453953 116, 5363 (2002).
14. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1521725 118, 711 (2003).
15. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1667465 120, 6346 (2004).
16. R. Zaleśny and W. Bartkowiak, Int. J. Quantum Chem. IJQCB2 0020-7608 10.1002/qua.20652 104, 660 (2005).
17. A. Willetts, J. Rice, D. Burland, and D. Shelton, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.463479 97, 7590 (1992).
18. H. Kurtz, J. Stewart, and K. Dieter, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540110110 11, 82 (1990).
19. H. A. Kurtz and D. S. Dudis, Reviews in Computational Chemistry (Wiley, New York, 1998), Vol. 12, pp. 241-279.
20. D. M. Bishop and P. Norman, Handbook of Advanced Electronic and Photonic Materials and Devices (Academic, San Diego, 2001), Vol. 9.
21. M. W. Schmidt, K. K. Baldridge, J. A. Boatz, S. T. Elbert, M. S. Gordon, J. H. Jensen, S. Koseki, N. Matsunaga, K. A. Nguyen, S. Su, J. Comput. Chem. JCCHDD 0192-8651 10.1002/jcc.540141112 14, 1347 (1993).
22. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision D.01, Gaussian, Inc., Wallingford, CT, 2004.
23. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(89)85118-8 162, 165 (1989).
24. MOLPRO, a package of ab initio programs designed by H. J. Werner and P. J. Knowles, version 2006.1, R. Lindh, F. R. Manby, M. Schütz.
25. E. Fischer and Y. Hirshberg, J. Chem. Soc. 1952, 4522. 0368-1769
26. L. G. S. Brooker, G. H. Keyes, R. H. Sprague, R. H. VanDyke, E. VanLare, G. VanZandt, F. L. White, H. W. J. Cressman, and S. G. Dent, Jr., J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja01155a096 73, 5332 (1951).
27. A. Botrel, A. L. Beuze, P. Jacques, and H. Strub, J. Chem. Soc., Faraday Trans. 80, 1235 (1984). 0956-5000
28. P. Jacques, J. Phys. Chem. JPCHAX 0022-3654 10.1021/j100280a012 90, 5535 (1986).
29. J. O. Morley, R. M. Morley, and A. L. Fitton, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja982302v 120, 11479 (1998).
30. F. Würthner, G. Archetti, R. Schmidt, and H. G. Kuball, Angew. Chem., Int. Ed. ACIEF5 1433-7851 10.1002/anie.200800279 47, 4529 (2008).
31. S. Marder, J. Perry, G. Bourhill, C. Gorman, B. Tiemann, and K. Mansour, Science SCIEAS 0036-8075 10.1126/science.261.5118.186 261, 186 (1993).
32. G. Bourhill, J. Bŕdas, L. -T. Cheng, S. Marder, F. Meyers, J. Perry, and B. Tiemann, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja00085a052 116, 2619 (1994).
33. A. Dulic and C. Flytzanis, Opt. Commun. OPCOB8 0030-4018 10.1016/0030-4018(78)90156-6 25, 402 (1978).
34. B. F. Levine, C. G. Bethea, E. Wasserman, and L. Leenders, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.435620 68, 5042 (1978).
35. A. Dulcic, Chem. Phys. CMPHC2 0301-0104 10.1016/0301-0104(79)80006-3 37, 57 (1979).
36. T. J. Lee and P. R. Taylor, Int. J. Quantum Chem., Symp. IJQSAF 0538-821X 23, 199 (1989).
37. T. J. Lee, M. Head-Gordon, and A. P. Rendell, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)00875-5 243, 402 (1995).
38. B. Orr and J. Ward, Mol. Phys. MOPHAM 0026-8976 10.1080/00268977100100481 20, 513 (1971).
39. D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) CHREAY 0009-2665 10.1021/cr00025a007 94, 195 (1994).
40. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(95)00841-Q 243, 409 (1995).
41. C. Hättig and F. Weigend, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1290013 113, 5154 (2000).