Resonance Raman scattering of rhodamine 6G as calculated using time-dependent density functional theory

Journal of Physical Chemistry A

Volumn 110, Issue 18, 2006, Pages 5973-5977

  Jensen, Lasse ^a   Schatz, George C ^a  

^a NORTHWESTERN UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

RHODAMINE 6G; SURFACE ENHANCEMENT FACTOR; SURFACE-ENHANCED RAMAN SCATTERING (SERS); TIME-DEPENDENT DENSITY FUNCTIONAL THEORY (TDDFT); VIBRONIC SIDEBAND;

FLUORESCENCE; PROBABILITY DENSITY FUNCTION; RAMAN SCATTERING; RESONANCE; SILICON;

DYES;

EID: 33744787335     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0610867     Document Type: Article

References (30)

1. Fleischman, M.; Hendra, P. J.; McQuillan, A. J. Chem. Phys. Lett. 1974, 26, 163-166.
2. Jeanmaire, D. L.; Van Duyne, R. P. J. Electroanal. Chem. 1974, 84, 1-20.
3. Albrecht, M. G.; Crieghton, J. A. J. Am. Chem. Soc. 1977, 99, 5215-5217.
4. Nie, S. M.; Emory, S. R. Science 1997, 275, 1102-1106.
5. Kneipp, K.; Wang, Y.; Kneipp, H.; Perelman, L. T.; Itzkan, I.; Dasari, R. R.; Feld, M. S. Phys. Rev. Lett. 1997, 78, 1667-1670.
6. Xu, H.; Bjerneld, E. J.; Käll, M.; Börjesson, L. Phys. Rev. Lett. 1999, 83, 4357-4360.
7. Michaels, A. M.; Nirmal, M.; Brus, L. E. J. Am. Chem. Soc. 1999, 121, 9932-9939.
8. Asher, S. A. Annu. Rev. Phys. Chem. 1988, 39, 537-588.
9. Hildebrandt, P.; Stockburger, M. J. Phys. Chem. 1984, 88, 5935-5944.
10. Jensen, L.; Autschbach, J.; Schatz, G. C. J. Chem. Phys. 2005, 122, 224115.
11. Jensen, L.; Zhao, L.; Autschbach, J.; Schatz, G. C. J. Chem. Phys. 2005, 123, 174110.
12. ADF; http://www.scm.com, 2005.
13. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; Fonseca Guerra, C.; van Gisbergen, S. J. A.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
14. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
15. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
16. Neugebauer, J.; Hess, B. A. J. Chem. Phys. 2003, 118, 7215-7225.
17. Reiher, M.; Neugebauer, J.; Hess, B. A. Z. Phys. Chem. 2003, 217, 91-103.
18. Neugebauer, J.; Reiher, M.; Kind, C.; Hess, B. A. J. Comput. Chem. 2002, 23, 895-910.
19. Watanabe, H.; Hayazawa, N.; Inouye, Y.; Kawata, S. J. Phys. Chem. B 2005, 109, 5012-5020.
20. Majoube, M.; Henry, M. Spectrochim. Acta 1991, 47A, 1459-1466.
21. Vosgröne, T.; Meixner, A. J. ChemPhysChem 2005, 6, 154-163.
22. Hildebrandt, P.; Keller, S.; Hoffman, A.; Vanhecke, F.; Schrader, B. J. Raman Spectrosc. 1993, 24, 791-796.
23. Klamt, A.; Schüürmann, G. J. Chem. Soc., Perkin Trans. 2 1993, 799-805.
24. Pye, C. C.; Ziegler, T. Theor. Chim. Acta 1999, 101, 396-407.
25. The COSMO calculations were done using a recently developed extension of the existing implementation within ADF. This new code now includes the dynamic response of the solvent due to the perturbing electric field, which was missing previously. Also, nonequilibrium solvation response is implemented, which is important for calculation of the response properties. The static and optical dielectric constants for water were taken to be 78.5 and 1.777, respectively, in these calculations.
26. Jones, C. M.; Asher, S. A. J. Chem. Phys. 1988, 89, 2649-2661.
27. Weiss, A.; Haran, G. J. Phys. Chem. B 2001, 105, 12348-12354.
28. Xu, H.; Wang, X.-H.; Persson, M. P.; Xu, H. Q.; Käll, M.; Johansson, P. Phys. Rev. Lett. 2004, 93, 243002.
29. Johansson, P.; Xu, H.; Käll, M. Phys. Rev. B 2005, 72, 035427.
30. Hao, E.; Schatz, G. C. J. Chem. Phys. 2004, 120, 357.