Understanding THz and IR signals beneath time-resolved fluorescence from excited-state ab initio dynamics

Journal of the American Chemical Society

Volumn 136, Issue 42, 2014, Pages 14866-14874

  Petrone, Alessio ^a,c   Donati, Greta ^a   Caruso, Pasquale ^b   Rega, Nadia ^a,b  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b ISTITUTO ITALIANO DI TECNOLOGIA   (Italy)

^c UNIVERSITY OF WASHINGTON   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO DYNAMICS; TIME-RESOLVED FLUORESCENCE;

BETAINE DERIVATIVE; SOLVENT; COLORING AGENT; WATER;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; EXCITATION; FLUORESCENCE SPECTROSCOPY; FREQUENCY ANALYSIS; INFRARED RADIATION; MOLECULAR DYNAMICS; SIMULATION; SOLUTE; SOLVATION; TERAHERTZ RADIATION; TIME RESOLVED FLUORESCENCE SPECTROSCOPY; CHEMISTRY; CONFORMATION; PROCEDURES; QUANTUM THEORY; SPECTROFLUOROMETRY;

COLORING AGENTS; INFRARED RAYS; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; QUANTUM THEORY; SOLVENTS; SPECTROMETRY, FLUORESCENCE; WATER;

EID: 84908406349     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja507518k     Document Type: Article

References (83)

1. Zewail, A. H. Angew. Chem., Int. Ed. 2000, 39, 2586-2631.
2. Frontiera, R. R.; Mathies, R. A. Laser Photonics Rev. 2011, 5, 102-113.
3. Fang, C.; Frontiera, R. R.; Tran, R.; Mathies, R. A. Nature 2009, 462, 200-204.
4. Rini, M.; Magnes, B. Z.; Pines, E.; Nibbering, E. T. Science 2003, 301, 349-352.
5. Reid, G. D.; Wynne, K. Handbook of Laser Technology and Applications. Vol. III: Applications; IOP Publishing Ltd: Philadelphia, PA, 2004;
6. Kondo, M.; Heisler, I. A.; Stoner-Ma, D.; Tonge, P. J.; Meech, S. R. J. Am. Chem. Soc. 2009, 132, 1452-1453.
7. Rolczynski, B. S.; Szarko, J. M.; Son, H. J.; Liang, Y.; Yu, L.; Chen, L. X. J. Am. Chem. Soc. 2012, 134, 4142-4152.
8. Quick, M.; Weigel, A.; Ernsting, N. P. J. Phys. Chem. B 2013, 117, 5441-5447.
9. Nandi, N.; Roy, S.; Bagchi, B. J. Chem. Phys. 1995, 102, 1390-1397.
10. Jimenez, T. R.; Fleming, G. R.; Kumar, V.; Maroncelli, M. Nature 1994, 369, 471-473.
11. Chapman, C. F.; Fee, R. S.; Maroncelli, M. J. Phys. Chem. 1995, 99, 4811-4819.
12. Song, X.; Chandler, D. J. Chem. Phys. 1998, 108, 2594-2600.
13. Georgievskii, Y.; Hsu, C.-P.; Marcus, R. A. J. Chem. Phys. 1998, 108, 7356-7366.
14. Bagchi, B. J. Chem. Phys. 1994, 100, 6658-6664.
15. Sajadi, M.; Obernhuber, T.; Kovalenko, S. A.; Mosquera, M.; Dick, B.; Ernsting, N. P. J. Phys. Chem. A 2009, 113, 44-55.
16. Yu, J.; Berg, M. Chem. Phys. Lett. 1993, 208, 315-320.
17. Benigno, A. J.; Ahmed, E.; Berg, M. J. Chem. Phys. 1996, 104, 7382-7394.
18. Furse, K. E.; Corcelli, S. A. J. Phys. Chem. Lett. 2010, 100, 1813-1820.
19. Nandi, N.; Bhattacharyya, K.; Bagchi, B. Chem. Rev. 2000, 100, 2013-2045.
20. Bagchi, B. Annu. Rev. Phys. Chem. 1996, 47, 109-134.
21. Bolton, K.; Hase, W. L.; Peslherbe, G. H. Modern Methods for Multidimensional Dynamics Computation in Chemistry; D. L. Thompson, Ed.; World Scientific: Singapore, 1998; Vol. 95; pp 143-189.
22. Li, X.; Tully, J. C.; Schlegel, H. B.; Frisch, M. J. J. Chem. Phys. 2005, 123, 084106.
23. Tully, J. C. J. Chem. Phys. 1990, 93, 1061-1071.
24. Martinez, T.; Ben-Nun, M.; Levine, R. J. Phys. Chem. 1996, 100, 7884-7895.
25. Martinez, T. J. Acc. Chem. Res. 2006, 39, 119-126.
26. Tapavicza, E.; Tavernelli, I.; Rothlisberger, U. Phys. Rev. Lett. 2007, 98, 023001.
27. Thompson, A. L.; Martinez, T. J. Faraday Discuss. 2011, 150, 293-311.
28. Tapavicza, E.; Bellchambers, G. D.; Vincent, J. C.; Furche, F. Phys. Chem. Chem. Phys. 2013, 15, 18336-18348.
29. Spoerkel, L.; Cui, G.; Koslowski, A.; Thiel, W. J. Phys. Chem. A 2014, 118, 152-157.
30. Nelson, T.; Prezhdo, O. J. Am. Chem. Soc. 2013, 135, 3702-3710.
31. Wohlgemuth, M.; Bonai-Koutecky, V.; Mitri, R. J. Chem. Phys. 2011, 135, 054105-054109.
32. Millam, J. M.; Bakken, V.; Chen, W.; Hase, W. L.; Schlegel, H. B. J. Chem. Phys. 1999, 111, 3800-3805.
33. Gross, E. K. U.; Kohn, W. Phys. Rev. Lett. 1985, 55, 2850-2852.
34. Stratmann, R. E.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 1998, 109, 8218-8224.
35. Tavernelli, I.; Röhrig, U. F.; Rothlisberger, U. Mol. Phys. 2005, 103, 963-981.
36. Guglielmi, M.; Tavernelli, I.; Rothlisberger, U. Phys. Chem. Chem. Phys. 2009, 11, 4549-4555.
37. Walnut, D. F. An introduction to Wavelet Analysis; Birkhäuser Boston, c/o Springer-Verlag: New York, 2002.
38. Rioul, O.; Vetterli, M. IEEE Signal Process. Mag. 1991, 8, 14-38.
39. Daubechies, I. IEEE Trans. Inf. Theory 1990, 36, 961-1005.
40. Torrence, C.; Compo, C. P. Bull. Am. Meteorol. Soc. 1998, 79, 61-78.
41. Otsuka, T.; Nakai, H. J. Comput. Chem. 2007, 28, 1137-1144.
42. Pagliai, M.; Muniz-Miranda, F.; Cardini, G.; Righini, R.; Schettino, V. J. Phys. Chem. Lett. 2010, 1, 2951.
43. Mallik, B. S.; Chandra, A. J. Mol. Liq. 2008, 143, 31.
44. Pagliai, M.; Muniz-Miranda, F.; Cardini, G.; Righini, R.; Schettino, V. J. Mol. Struct. 2011, 993, 438-442.
45. Dietrick, S. M.; Pacheco, A. B.; Phatak, P.; Stevens, P. S.; Iyengar, S. S. J. Phys. Chem. A 2012, 116, 399-414.
46. Prociuk, A. H.; Iyengar, S. S. J. Chem. Theory Comput. 2014, 10, 2950-2963.
47. Pérez-Lustres, J.; Kovalenko, S.; Mosquera, M.; Senyushkina, T.; Flasche, W.; Ernsting, N. Angew. Chem., Int. Ed. 2005, 44, 5635-5639.
48. Sajadi, M.; Ajaj, Y.; Loffe, I.; Weingartner, H.; Ernsting, N. P. Angew. Chem., Int. Ed. 2010, 49, 454-457.
49. Barone, V. Computational strategies for spectroscopy: from small molecules to nano systems; John Wiley and Sons: Hoboken, NJ, 2011; pp 503-514.
50. Maroncelli, M.; Fleming, G. R. J. Chem. Phys. 1988, 89, 875-881.
51. Maroncelli, M. J. Mol. Liq. 1993, 57, 1-37.
52. Kumar, P. V.; Maroncelli, M. J. Chem. Phys. 1995, 103, 3038-3060.
53. Carmona, R.; Hwang, W.-L.; Torrésani, B. Practical Time-Frequency Analysis: Gabor and Wavelet Transforms, with an Implementation in S; Academic Press: San Diego, CA, 1998; Vol. 9.
54. Note that the magnitude of the wavelet power spectra is not the quantum electric dipole cross-section in terms of normal modes, rather it is the time-resolved, out of equilibrium version of the standard spectroscopical analysis from classical MD simulation. As such, we observe classical and intrisically anharmonic modes activated at a finite temperature according to the equipartition of the kinetic energy.
55. Schlegel, H. B.; Millam, J. M.; Iyengar, S. S.; Voth, G. A.; Daniels, A. D.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 2001, 114, 9758-9763.
56. Iyengar, S. S.; Schlegel, H. B.; Millam, J. M.; Voth, G. A.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 2001, 115, 10291-10302.
57. Schlegel, H. B.; Iyengar, S. S.; Li, X.; Millam, J. M.; Voth, G. A.; Scuseria, G. E.; Frisch, M. J. J. Chem. Phys. 2002, 117, 8694-8704.
58. Bunker, D. L. Meth. Comp. Phys. 1971, 10, 287-325.
59. Raff, L. M.; Thompson, D. L. Theory of Chemical Reaction Dynamics; CRC: Boca Raton, FL, 1985.
60. Advances in Classical Trajectory Methods; Hase, E. W. L., Ed.; JAI: Stamford, CT, 1991.
61. Helgaker, T.; Uggerud, E.; Jensen, H. J. A. Chem. Phys. Lett. 1990, 173, 145-150.
62. Rega, N.; Brancato, G.; Barone, V. Chem. Phys. Lett. 2006, 422, 367-371.
63. Brancato, G.; Barone, V.; Rega, N. Theor. Chem. Acc. 2007, 117, 1001-1015.
64. Brancato, G.; Rega, N.; Barone, V. J. Chem. Phys. 2008, 128, 144501-10.
65. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
66. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926-935.
67. Cossi, M.; Rega, N.; Scalmani, G.; Barone, V. J. Comput. Chem. 2003, 24, 669-681.
68. Brancato, G.; Rega, N.; Barone, V. J. Am. Chem. Soc. 2007, 129, 15380-15390.
69. Rega, N.; Brancato, G.; Petrone, A.; Caruso, P.; Barone, V. J. Chem. Phys. 2011, 134, 074504.
70. Brancato, G.; Rega, N.; Barone, V. J. Chem. Phys. 2006, 125, 164515-11.
71. Brancato, G.; Rega, N.; Barone, V. Chem. Phys. Lett. 2008, 453, 202-206.
72. Pagliai, M.; Cardini, G.; Righini, R.; Schettino, V. J. Chem. Phys. 2003, 119, 6655-6662.
73. Barczyński, P.; Ratajczak-Sitarz, M.; Katrusiak, A.; Szafran, M. J. Mol. Struct. 2010, 976, 87-96.
74. Sajadi, M.; Weinberger, M.; Wagenknecht, H.; Ernsting, N. Phys. Chem. Chem. Phys. 2011, 13, 17768-17774.
75. Hsu, C.; Song, X.; Marcus, R. J. Phys. Chem. B 1997, 101, 2546-2551.
76. Heyden, M.; Sun, J.; Funkner, S.; Mathias, G.; Forbert, H.; Havenith, M.; Marx, D. Proc. Natl. Acad. Sci. U.S.A. 2010, 107, 12068-12073.
77. Zelsmann, H. J. Mol. Struct. 1995, 350, 95-114.
78. Bertie, J.; Lan, Z. Appl. Spectrosc. 1996, 50, 1047-1057.
79. Walrafen, G. J. Chem. Phys. 1990, 94, 2237-2239.
80. Ohmine, I.; Saito, S. Acc. Chem. Res. 1999, 32, 741-749.
81. Ellison, W. J. Phys. Chem. Ref. Data 2007, 36, 1-18.
82. Britton, M. M. Chem. Soc. Rev. 2010, 39, 4036-4043.
83. ORegan, B. C.; Durrant, J. R. Acc. Chem. Res. 2009, 42, 1799-1808.