Resonance Raman and vibronic absorption spectra with Duschinsky rotation from a time-dependent perspective: Application to β-carotene

Journal of Chemical Physics

Volumn 137, Issue 22, 2012, Pages

  Banerjee, Shiladitya ^a   Kröner, Dominik ^a   Saalfrank, Peter ^a  

^a UNIVERSITY OF POTSDAM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONDON APPROXIMATION; ELECTRONIC SPECTROSCOPY; EXCITATION WAVELENGTH; LINEAR RESPONSE; NON-ADIABATIC; RESONANCE RAMAN; RESONANCE RAMAN SPECTRA; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT; TWO-STATE MODEL; VIBRATIONAL FREQUENCY SHIFT;

DENSITY FUNCTIONAL THEORY; RAMAN SCATTERING;

RESONANCE;

EID: 84871221991     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4748147     Document Type: Article

References (42)

1. S. Y. Lee and E. J. Heller, J. Chem. Phys. 71, 4777 (1979). 10.1063/1.438316
2. D. J. Tannor and E. J. Heller, J. Chem. Phys. 77, 202 (1982). 10.1063/1.443643
3. T. Petrenko and F. Neese, J. Chem. Phys. 127, 164319 (2007). 10.1063/1.2770706
4. J. Tatchen and E. Pollak, J. Chem. Phys. 128, 164303 (2008). 10.1063/1.2895041
5. C. Herrmann, J. Neugebauer, M. Presselt, U. Uhlemann, M. Schmitt, S. Rau, J. Popp, and M. Reiher, J. Phys. Chem. 111, 6078 (2007). 10.1021/jp071692h
6. T. G. Spiro, Acc. Chem. Res. 7, 339 (1974). 10.1021/ar50082a004
7. A. R. Oseroff and R. H. Callender, Biochemistry 13, 4243 (1974). 10.1021/bi00717a027
8. D. Pan and R. A. Mathies, Biochemistry 40, 7929 (2001). 10.1021/bi010670x
9. J. C. Merlin, Pure Appl. Chem. 57, 785 (1985). 10.1351/pac198557050785
10. T. G. Spiro, G. Smulevich, and C. Su, Biochemistry 29, 4497 (1990). 10.1021/bi00471a001
11. M. Unno, M. Kumauchi, J. Sasaki, F. Tokunaga, and S. Yamauchi, Biochemistry 41, 5668 (2002). 10.1021/bi025508o
12. P. Hildebrandt and M. Stockburger, J. Phys. Chem. 90, 5935 (1984). 10.1021/j150668a038
13. P. Hildebrandt and M. Stockburger, J. Phys. Chem. 90, 6017 (1986). 10.1021/j100280a112
14. S. Döpner, P. Hildebrandt, F. I. Rosell, and A. G. Mauk, J. Am. Chem. Soc. 120, 11246 (1998). 10.1021/ja9717572
15. A. Weigel, A. Dobryakov, B. Klaumünzer, M. Sajadi, P. Saalfrank, and N. P. Ernsting, J. Phys. Chem. B 115, 3656 (2011). 10.1021/jp1117129
16. H. A. Kramers and W. Heisenberg, Z. Phys. 31, 681 (1925). 10.1007/BF02980624
17. P. A. M. Dirac, Proc. R. Soc. London 114, 710 (1927). 10.1098/rspa.1927.0071
18. A. C. Albrecht and M. C. Hutley, J. Chem. Phys. 55, 4438 (1971). 10.1063/1.1676771
19. T. Rush III and W. L. Peticolas, J. Phys. Chem. 99, 14647 (1995). 10.1021/j100040a012
20. K. A. Kane and L. Jensen, J. Phys. Chem. C 114, 5540 (2010). 10.1021/jp906152q
21. C. Svendsen, O. S. Mortensen, and R. J. H. Clark, Chem. Phys. 187, 349 (1994). 10.1016/0301-0104(94)89017-X
22. V. Hizhnyakov and I. Tehver, J. Raman. Spectrosc. 24, 653 (1993). 10.1002/jrs.1250241004
23. F. Duschinsky, Acta Physicochim. URSS 7, 551 (1937).
24. E. J. Heller, R. L. Sundberg, and D. J. Tannor, J. Chem. Phys. 86, 1822 (1982). 10.1021/j100207a018
25. M. Garavelli, F. Negri, M. Olivucci, J. Am. Chem. Soc. 121, 1023 (1999). 10.1021/ja981719y
26. N. Tschirner, M. Schenderlein, K. Brose, E. Schlodder, M. A. Mroginski, C. Thomsen, and P. Hildebrandt, Phys. Chem. Chem. Phys. 11, 11471 (2009). 10.1039/b917341b
27. N. Tschirner, K. Brose, M. Schenderlein, A. Zouini, E. Schlodder, M. A. Mroginski, P. Hildebrandt, and C. Thomsen, Phys. Status Solidi B 246, 2790 (2009). 10.1002/pssb.200982299
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 09, Revision A.02, Gaussian, Inc., Wallingford, CT, 2009.
29. A. D. Becke, J. Chem. Phys. 98, 5648 (1993). 10.1063/1.464913
30. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988). 10.1103/PhysRevB.37.785
31. T. Yanai, D. P. Tew, and N. C. Handy, Chem. Phys. Lett. 393, 51 (2004). 10.1016/j.cplett.2004.06.011
32. S. Mertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981). 10.1016/0301-0104(81)85090-2
33. D. Kröner and J. P. Götze, J. Photochem. Photobiol., B 109, 12 (2012). 10.1016/j.jphotobiol.2011.12.007
34. I. M. Alecu, J. Zheng, Y. Zhao, and D. G. Truhlar, J. Chem. Theory Comput. 6, 2872 (2010). 10.1021/ct100326h
35. J. Zheng, X. Xu, and D. G. Truhlar, Theor. Chem. Acc. 128, 295 (2011). 10.1007/s00214-010-0846-z
36. C. M. Marian and N. Gilka, J. Chem. Theory Comput. 4, 1501 (2008). 10.1021/ct8001738
37. Experimental data, courtesy of Norman Tschirner.
38. B. Tan and D. N. Soderstrom, J. Chem. Educ. 66, 258 (1989). 10.1021/ed066p258
39. N. Tschirner, M. Schenderlein, K. Brose, E. Schlodder, M. A. Mroginski, P. Hildebrandt, and C. Thomsen, Phys. Status Solidi B 245, 2225 (2008). 10.1002/pssb.200879649
40. M. Kleinschmidt, C. M. Marian, M. Waletzke, S. Grimme, J. Chem. Phys. 130, 044708 (2000). 10.1063/1.3062842
41. A. Dreuw, P. H. P. Harbach, J. M. Mewes, M. Wormit, Theor. Chem. Acc. 125, 419 (2010). 10.1007/s00214-009-0680-3
42. I. Magdo, K. Nemeth, F. Mark, P. Hildebrandt, and K. Schaffner, J. Phys. Chem. 103, 289 (1999). 10.1021/jp983101g