Time domain simulations of chemical bonding effects in surface-enhanced spectroscopy

Journal of Chemical Physics

Volumn 139, Issue 17, 2013, Pages

  El Khoury, Patrick Z ^a   Bylaska, Eric J ^a   Hess, Wayne P ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDINGS; CONFORMATIONAL CHANGE; CONFORMATIONAL FLEXIBILITY; MOLECULAR SYSTEMS; PROPAGATION METHOD; SPECTROSCOPIC PROPERTY; SURFACE ENHANCED SPECTROSCOPY; TIME-DOMAIN SIMULATIONS;

ELECTRONIC STRUCTURE;

TIME DOMAIN ANALYSIS;

EID: 84903365439     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4827455     Document Type: Article

References (17)

1. M. Fleischmann, P. J. Hendra, and A. J. McQuillan, Chem. Phys. Lett. 26, 163 (1974). 10.1016/0009-2614(74)85388-1
2. D. L. Jeanmaire and R. P. Van Duyne, J. Electroanal. Chem. 84, 1 (1977). 10.1016/S0022-0728(77)80224-6
3. M. Moskovits, J. Chem. Phys. 69, 4159 (1978). 10.1063/1.437095
4. A. Otto, Surf. Sci. 75, L392 (1978). 10.1016/0039-6028(78)90263-7
5. K. Kneipp, Y. Wang, H. Kneipp, L. Perelman, I. Itzkan, R. Dasari, and M. Feld, Phys. Rev. Lett. 78, 1667 (1997). 10.1103/PhysRevLett.78.1667
6. S. Nie and S. R. Emory, Science 275, 1102 (1997). 10.1126/science.275. 5303.1102
7. E. Le Ru and P. G. Etchegoin, Annu. Rev. Phys. Chem. 63, 65 (2012). 10.1146/annurev-physchem-032511-143757
8. L. Jensen, C. M. Aikens, and G. C. Schatz, Chem. Soc. Rev. 37, 1061 (2008). 10.1039/B706023H
9. L. Zhao, L. Jensen, and G. C. Schatz, J. Am. Chem. Soc. 128, 2911 (2006). 10.1021/ja0556326
10. S. K. Saikin, R. Olivared-Amaya, D. Rappoport, M. Stopa, and A. Aspuru-Gizik, Phys. Chem. Chem. Phys. 11, 9401 (2009). 10.1039/b906885f
11. H. B. Schlegel, J. M. Millam, S. S. Iyengar, G. A. Voth, G. E. Scuseria, A. D. Daniels, and M. J. Frisch, J. Chem. Phys. 114, 9758 (2001). 10.1063/1.1372182
12. S. S. Iyengar, H. B. Schlegel, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 115, 10291 (2001). 10.1063/1.1416876
13. H. B. Schlegel, S. S. Iyengar, X. Li, J. M. Millam, G. A. Voth, G. E. Scuseria, and M. J. Frisch, J. Chem. Phys. 117, 8694 (2002). 10.1063/1.1514582
14. K. B. Biggs, J. P. Camden, J. N. Anker, and R. P. Van Duyne, J. Phys. Chem. A 113, 4581 (2009). 10.1021/jp8112649
15. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, C.01, Gaussian, Inc., Wallingford, CT, 2009.
16. G. H. Golub and C. F. van Loan, Matrix Computations (The Johns Hopkins University Press, Baltimore, 1996).
17. See supplementary material at http://dx.doi.org/10.1063/1.4827455 E-JCPSA6-139-005342 for a detailed analysis of the individual ADMP trajectories discussed in the main text and for an analysis of the HOMO and LUMO orbitals.